3-amino-N-[(2S)-5,8-difluoro-6-piperazin-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-N-[(2R)-5,8-difluoro-6-piperazin-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;tert-butyl 4-(6-amino-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)piperazine-1-carboxylate;tert-butyl 4-[6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(6R)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[1,4-difluoro-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[4-fluoro-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;sulfane

C212H255F15N36O23S8 — CID 167606874

IUPAC3-amino-N-[(2S)-5,8-difluoro-6-piperazin-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-N-[(2R)-5,8-difluoro-6-piperazin-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;tert-butyl 4-(6-amino-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)piperazine-1-carboxylate;tert-butyl 4-[6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(6R)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[1,4-difluoro-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[4-fluoro-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;sulfane
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(F)c3c(c2)CCC(NC(=O)OCc2ccccc2)C3)CC1.CC(C)(C)OC(=O)N1CCN(c2cc(F)c3c(c2F)CCC(N)C3)CC1.CC(C)(C)OC(=O)N1CCN(c2cc(F)c3c(c2F)CCC(NC(=O)OCc2ccccc2)C3)CC1.Cc1ccc2c(N)c(C(=O)NC3CCc4c(F)c(N5CCN(C(=O)OC(C)(C)C)CC5)cc(F)c4C3)sc2n1.Cc1ccc2c(N)c(C(=O)N[C@@H]3CCc4c(F)c(N5CCN(C(=O)OC(C)(C)C)CC5)cc(F)c4C3)sc2n1.Cc1ccc2c(N)c(C(=O)N[C@@H]3CCc4c(F)c(N5CCNCC5)cc(F)c4C3)sc2n1.Cc1ccc2c(N)c(C(=O)N[C@H]3CCc4c(F)c(N5CCN(C(=O)OC(C)(C)C)CC5)cc(F)c4C3)sc2n1.Cc1ccc2c(N)c(C(=O)N[C@H]3CCc4c(F)c(N5CCNCC5)cc(F)c4C3)sc2n1.Cc1ccc2c(N)c(C(=O)O)sc2n1.S.S
InChIInChI=1S/3C28H33F2N5O3S.C27H33F2N3O4.C27H34FN3O4.2C23H25F2N5OS.C19H27F2N3O2.C9H8N2O2S.2H2S/c3*1-15-5-7-18-23(31)24(39-26(18)32-15)25(36)33-16-6-8-17-19(13-16)20(29)14-21(22(17)30)34-9-11-35(12-10-34)27(37)38-28(2,3)4;1-27(2,3)36-26(34)32-13-11-31(12-14-32)23-16-22(28)21-15-19(9-10-20(21)24(23)29)30-25(33)35-17-18-7-5-4-6-8-18;1-27(2,3)35-26(33)31-13-11-30(12-14-31)22-15-20-9-10-21(16-23(20)24(28)17-22)29-25(32)34-18-19-7-5-4-6-8-19;2*1-12-2-4-15-20(26)21(32-23(15)28-12)22(31)29-13-3-5-14-16(10-13)17(24)11-18(19(14)25)30-8-6-27-7-9-30;1-19(2,3)26-18(25)24-8-6-23(7-9-24)16-11-15(20)14-10-12(22)4-5-13(14)17(16)21;1-4-2-3-5-6(10)7(9(12)13)14-8(5)11-4;;/h3*5,7,14,16H,6,8-13,31H2,1-4H3,(H,33,36);4-8,16,19H,9-15,17H2,1-3H3,(H,30,33);4-8,15,17,21H,9-14,16,18H2,1-3H3,(H,29,32);2*2,4,11,13,27H,3,5-10,26H2,1H3,(H,29,31);11-12H,4-10,22H2,1-3H3;2-3H,10H2,1H3,(H,12,13);2*1H2/t2*16-;;;;2*13-;;;;/m10...10..../s1
InChIKeyKMQRVQHAXHFEPS-VPBNBCRUSA-N
MW4217.11 g/mol
LogP35.17
Rot. Bonds25

About 3-amino-N-[(2S)-5,8-difluoro-6-piperazin-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-N-[(2R)-5,8-difluoro-6-piperazin-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;tert-butyl 4-(6-amino-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)piperazine-1-carboxylate;tert-butyl 4-[6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(6R)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[1,4-difluoro-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[4-fluoro-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;sulfane

3-amino-N-[(2S)-5,8-difluoro-6-piperazin-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-N-[(2R)-5,8-difluoro-6-piperazin-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;tert-butyl 4-(6-amino-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)piperazine-1-carboxylate;tert-butyl 4-[6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(6R)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[1,4-difluoro-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[4-fluoro-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;sulfane (PubChem CID 167606874) has the molecular formula C212H255F15N36O23S8 and a molecular weight of 4217.11 g/mol. Its IUPAC name is 3-amino-N-[(2S)-5,8-difluoro-6-piperazin-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-N-[(2R)-5,8-difluoro-6-piperazin-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;tert-butyl 4-(6-amino-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)piperazine-1-carboxylate;tert-butyl 4-[6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(6R)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[1,4-difluoro-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[4-fluoro-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;sulfane.

Molecular Properties

Compound Name3-amino-N-[(2S)-5,8-difluoro-6-piperazin-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-N-[(2R)-5,8-difluoro-6-piperazin-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;tert-butyl 4-(6-amino-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)piperazine-1-carboxylate;tert-butyl 4-[6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(6R)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[1,4-difluoro-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[4-fluoro-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;sulfane
PubChem CID167606874
Molecular FormulaC212H255F15N36O23S8
Molecular Weight4217.11 g/mol
Exact Mass4213.74
IUPAC Name3-amino-N-[(2S)-5,8-difluoro-6-piperazin-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-N-[(2R)-5,8-difluoro-6-piperazin-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;tert-butyl 4-(6-amino-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)piperazine-1-carboxylate;tert-butyl 4-[6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(6R)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[1,4-difluoro-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[4-fluoro-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;sulfane
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(F)c3c(c2)CCC(NC(=O)OCc2ccccc2)C3)CC1.CC(C)(C)OC(=O)N1CCN(c2cc(F)c3c(c2F)CCC(N)C3)CC1.CC(C)(C)OC(=O)N1CCN(c2cc(F)c3c(c2F)CCC(NC(=O)OCc2ccccc2)C3)CC1.Cc1ccc2c(N)c(C(=O)NC3CCc4c(F)c(N5CCN(C(=O)OC(C)(C)C)CC5)cc(F)c4C3)sc2n1.Cc1ccc2c(N)c(C(=O)N[C@@H]3CCc4c(F)c(N5CCN(C(=O)OC(C)(C)C)CC5)cc(F)c4C3)sc2n1.Cc1ccc2c(N)c(C(=O)N[C@@H]3CCc4c(F)c(N5CCNCC5)cc(F)c4C3)sc2n1.Cc1ccc2c(N)c(C(=O)N[C@H]3CCc4c(F)c(N5CCN(C(=O)OC(C)(C)C)CC5)cc(F)c4C3)sc2n1.Cc1ccc2c(N)c(C(=O)N[C@H]3CCc4c(F)c(N5CCNCC5)cc(F)c4C3)sc2n1.Cc1ccc2c(N)c(C(=O)O)sc2n1.S.S
InChIInChI=1S/3C28H33F2N5O3S.C27H33F2N3O4.C27H34FN3O4.2C23H25F2N5OS.C19H27F2N3O2.C9H8N2O2S.2H2S/c3*1-15-5-7-18-23(31)24(39-26(18)32-15)25(36)33-16-6-8-17-19(13-16)20(29)14-21(22(17)30)34-9-11-35(12-10-34)27(37)38-28(2,3)4;1-27(2,3)36-26(34)32-13-11-31(12-14-32)23-16-22(28)21-15-19(9-10-20(21)24(23)29)30-25(33)35-17-18-7-5-4-6-8-18;1-27(2,3)35-26(33)31-13-11-30(12-14-31)22-15-20-9-10-21(16-23(20)24(28)17-22)29-25(32)34-18-19-7-5-4-6-8-19;2*1-12-2-4-15-20(26)21(32-23(15)28-12)22(31)29-13-3-5-14-16(10-13)17(24)11-18(19(14)25)30-8-6-27-7-9-30;1-19(2,3)26-18(25)24-8-6-23(7-9-24)16-11-15(20)14-10-12(22)4-5-13(14)17(16)21;1-4-2-3-5-6(10)7(9(12)13)14-8(5)11-4;;/h3*5,7,14,16H,6,8-13,31H2,1-4H3,(H,33,36);4-8,16,19H,9-15,17H2,1-3H3,(H,30,33);4-8,15,17,21H,9-14,16,18H2,1-3H3,(H,29,32);2*2,4,11,13,27H,3,5-10,26H2,1H3,(H,29,31);11-12H,4-10,22H2,1-3H3;2-3H,10H2,1H3,(H,12,13);2*1H2/t2*16-;;;;2*13-;;;;/m10...10..../s1
InChIKeyKMQRVQHAXHFEPS-VPBNBCRUSA-N
XLogP35.17
TPSA746.16 Ų
H-Bond Donors17
H-Bond Acceptors51
Rotatable Bonds25
Heavy Atoms294
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004217.11
LogP ≤ 535.17
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1051

Analyze 3-amino-N-[(2S)-5,8-difluoro-6-piperazin-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-N-[(2R)-5,8-difluoro-6-piperazin-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;tert-butyl 4-(6-amino-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)piperazine-1-carboxylate;tert-butyl 4-[6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(6R)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[1,4-difluoro-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[4-fluoro-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(2S)-5,8-difluoro-6-piperazin-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-N-[(2R)-5,8-difluoro-6-piperazin-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;tert-butyl 4-(6-amino-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)piperazine-1-carboxylate;tert-butyl 4-[6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(6R)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[1,4-difluoro-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[4-fluoro-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;sulfane?
The IUPAC name of 3-amino-N-[(2S)-5,8-difluoro-6-piperazin-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-N-[(2R)-5,8-difluoro-6-piperazin-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;tert-butyl 4-(6-amino-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)piperazine-1-carboxylate;tert-butyl 4-[6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(6R)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[1,4-difluoro-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[4-fluoro-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;sulfane (CID 167606874) is 3-amino-N-[(2S)-5,8-difluoro-6-piperazin-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-N-[(2R)-5,8-difluoro-6-piperazin-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;tert-butyl 4-(6-amino-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)piperazine-1-carboxylate;tert-butyl 4-[6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(6R)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[1,4-difluoro-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[4-fluoro-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;sulfane.
What is the SMILES notation for 3-amino-N-[(2S)-5,8-difluoro-6-piperazin-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-N-[(2R)-5,8-difluoro-6-piperazin-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;tert-butyl 4-(6-amino-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)piperazine-1-carboxylate;tert-butyl 4-[6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(6R)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[1,4-difluoro-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[4-fluoro-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;sulfane?
The canonical SMILES for 3-amino-N-[(2S)-5,8-difluoro-6-piperazin-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-N-[(2R)-5,8-difluoro-6-piperazin-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;tert-butyl 4-(6-amino-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)piperazine-1-carboxylate;tert-butyl 4-[6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(6R)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[1,4-difluoro-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[4-fluoro-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;sulfane is CC(C)(C)OC(=O)N1CCN(c2cc(F)c3c(c2)CCC(NC(=O)OCc2ccccc2)C3)CC1.CC(C)(C)OC(=O)N1CCN(c2cc(F)c3c(c2F)CCC(N)C3)CC1.CC(C)(C)OC(=O)N1CCN(c2cc(F)c3c(c2F)CCC(NC(=O)OCc2ccccc2)C3)CC1.Cc1ccc2c(N)c(C(=O)NC3CCc4c(F)c(N5CCN(C(=O)OC(C)(C)C)CC5)cc(F)c4C3)sc2n1.Cc1ccc2c(N)c(C(=O)N[C@@H]3CCc4c(F)c(N5CCN(C(=O)OC(C)(C)C)CC5)cc(F)c4C3)sc2n1.Cc1ccc2c(N)c(C(=O)N[C@@H]3CCc4c(F)c(N5CCNCC5)cc(F)c4C3)sc2n1.Cc1ccc2c(N)c(C(=O)N[C@H]3CCc4c(F)c(N5CCN(C(=O)OC(C)(C)C)CC5)cc(F)c4C3)sc2n1.Cc1ccc2c(N)c(C(=O)N[C@H]3CCc4c(F)c(N5CCNCC5)cc(F)c4C3)sc2n1.Cc1ccc2c(N)c(C(=O)O)sc2n1.S.S.
What is the InChIKey of 3-amino-N-[(2S)-5,8-difluoro-6-piperazin-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-N-[(2R)-5,8-difluoro-6-piperazin-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;tert-butyl 4-(6-amino-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)piperazine-1-carboxylate;tert-butyl 4-[6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(6R)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[1,4-difluoro-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[4-fluoro-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;sulfane?
The InChIKey is KMQRVQHAXHFEPS-VPBNBCRUSA-N. The full InChI is InChI=1S/3C28H33F2N5O3S.C27H33F2N3O4.C27H34FN3O4.2C23H25F2N5OS.C19H27F2N3O2.C9H8N2O2S.2H2S/c3*1-15-5-7-18-23(31)24(39-26(18)32-15)25(36)33-16-6-8-17-19(13-16)20(29)14-21(22(17)30)34-9-11-35(12-10-34)27(37)38-28(2,3)4;1-27(2,3)36-26(34)32-13-11-31(12-14-32)23-16-22(28)21-15-19(9-10-20(21)24(23)29)30-25(33)35-17-18-7-5-4-6-8-18;1-27(2,3)35-26(33)31-13-11-30(12-14-31)22-15-20-9-10-21(16-23(20)24(28)17-22)29-25(32)34-18-19-7-5-4-6-8-19;2*1-12-2-4-15-20(26)21(32-23(15)28-12)22(31)29-13-3-5-14-16(10-13)17(24)11-18(19(14)25)30-8-6-27-7-9-30;1-19(2,3)26-18(25)24-8-6-23(7-9-24)16-11-15(20)14-10-12(22)4-5-13(14)17(16)21;1-4-2-3-5-6(10)7(9(12)13)14-8(5)11-4;;/h3*5,7,14,16H,6,8-13,31H2,1-4H3,(H,33,36);4-8,16,19H,9-15,17H2,1-3H3,(H,30,33);4-8,15,17,21H,9-14,16,18H2,1-3H3,(H,29,32);2*2,4,11,13,27H,3,5-10,26H2,1H3,(H,29,31);11-12H,4-10,22H2,1-3H3;2-3H,10H2,1H3,(H,12,13);2*1H2/t2*16-;;;;2*13-;;;;/m10...10..../s1.
What are the key properties of 3-amino-N-[(2S)-5,8-difluoro-6-piperazin-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-N-[(2R)-5,8-difluoro-6-piperazin-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;tert-butyl 4-(6-amino-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)piperazine-1-carboxylate;tert-butyl 4-[6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(6R)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[1,4-difluoro-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[4-fluoro-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;sulfane?
3-amino-N-[(2S)-5,8-difluoro-6-piperazin-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-N-[(2R)-5,8-difluoro-6-piperazin-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;tert-butyl 4-(6-amino-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)piperazine-1-carboxylate;tert-butyl 4-[6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(6R)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[1,4-difluoro-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[4-fluoro-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;sulfane has a molecular weight of 4217.11 g/mol, XLogP of 35.17, 25 rotatable bonds, 17 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(2S)-5,8-difluoro-6-piperazin-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-N-[(2R)-5,8-difluoro-6-piperazin-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;tert-butyl 4-(6-amino-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)piperazine-1-carboxylate;tert-butyl 4-[6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(6R)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1,4-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[1,4-difluoro-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[4-fluoro-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]piperazine-1-carboxylate;sulfane is sourced from PubChem (CID 167606874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).