1-[4-(2,1,3-benzothiadiazol-5-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-(4-imidazo[1,2-a]pyridin-7-yl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(3-methylbenzimidazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(2-methyl-1,3-benzothiazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(2-methyl-1,3-benzothiazol-6-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(7-methylimidazo[1,2-a]pyridin-6-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

C159H178N16O12S9 — CID 160816856

IUPAC1-[4-(2,1,3-benzothiadiazol-5-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-(4-imidazo[1,2-a]pyridin-7-yl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(3-methylbenzimidazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(2-methyl-1,3-benzothiazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(2-methyl-1,3-benzothiazol-6-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(7-methylimidazo[1,2-a]pyridin-6-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
SMILESCC(=O)C(OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1ccc2nc(C)sc2c1)CCCC3.CC(=O)C(OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1ccc2ncn(C)c2c1)CCCC3.CC(=O)C(OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1ccc2nsnc2c1)CCCC3.CC(=O)C(OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1ccc2sc(C)nc2c1)CCCC3.CC(=O)C(OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1ccn2ccnc2c1)CCCC3.CC(=O)C(OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1cn2ccnc2cc1C)CCCC3
InChIInChI=1S/2C27H31N3O2S.2C27H30N2O2S2.C26H29N3O2S.C25H27N3O2S2/c1-15-22(25(16(2)31)32-27(3,4)5)23(17-11-12-19-20(13-17)30(6)14-28-19)24-18-9-7-8-10-21(18)33-26(24)29-15;1-15-13-21-28-11-12-30(21)14-19(15)23-22(25(17(3)31)32-27(4,5)6)16(2)29-26-24(23)18-9-7-8-10-20(18)33-26;1-14-22(25(15(2)30)31-27(4,5)6)23(17-11-12-21-19(13-17)29-16(3)32-21)24-18-9-7-8-10-20(18)33-26(24)28-14;1-14-22(25(15(2)30)31-27(4,5)6)23(17-11-12-19-21(13-17)32-16(3)29-19)24-18-9-7-8-10-20(18)33-26(24)28-14;1-15-21(24(16(2)30)31-26(3,4)5)22(17-10-12-29-13-11-27-20(29)14-17)23-18-8-6-7-9-19(18)32-25(23)28-15;1-13-20(23(14(2)29)30-25(3,4)5)21(15-10-11-17-18(12-15)28-32-27-17)22-16-8-6-7-9-19(16)31-24(22)26-13/h2*11-14,25H,7-10H2,1-6H3;2*11-13,25H,7-10H2,1-6H3;10-14,24H,6-9H2,1-5H3;10-12,23H,6-9H2,1-5H3
InChIKeySFABELWXIWVKTJ-UHFFFAOYSA-N
MW2793.88 g/mol
LogP40.91
Rot. Bonds24

About 1-[4-(2,1,3-benzothiadiazol-5-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-(4-imidazo[1,2-a]pyridin-7-yl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(3-methylbenzimidazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(2-methyl-1,3-benzothiazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(2-methyl-1,3-benzothiazol-6-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(7-methylimidazo[1,2-a]pyridin-6-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

1-[4-(2,1,3-benzothiadiazol-5-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-(4-imidazo[1,2-a]pyridin-7-yl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(3-methylbenzimidazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(2-methyl-1,3-benzothiazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(2-methyl-1,3-benzothiazol-6-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(7-methylimidazo[1,2-a]pyridin-6-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (PubChem CID 160816856) has the molecular formula C159H178N16O12S9 and a molecular weight of 2793.88 g/mol. Its IUPAC name is 1-[4-(2,1,3-benzothiadiazol-5-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-(4-imidazo[1,2-a]pyridin-7-yl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(3-methylbenzimidazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(2-methyl-1,3-benzothiazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(2-methyl-1,3-benzothiazol-6-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(7-methylimidazo[1,2-a]pyridin-6-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.

Molecular Properties

Compound Name1-[4-(2,1,3-benzothiadiazol-5-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-(4-imidazo[1,2-a]pyridin-7-yl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(3-methylbenzimidazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(2-methyl-1,3-benzothiazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(2-methyl-1,3-benzothiazol-6-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(7-methylimidazo[1,2-a]pyridin-6-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
PubChem CID160816856
Molecular FormulaC159H178N16O12S9
Molecular Weight2793.88 g/mol
Exact Mass2791.13
IUPAC Name1-[4-(2,1,3-benzothiadiazol-5-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-(4-imidazo[1,2-a]pyridin-7-yl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(3-methylbenzimidazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(2-methyl-1,3-benzothiazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(2-methyl-1,3-benzothiazol-6-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(7-methylimidazo[1,2-a]pyridin-6-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
SMILESCC(=O)C(OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1ccc2nc(C)sc2c1)CCCC3.CC(=O)C(OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1ccc2ncn(C)c2c1)CCCC3.CC(=O)C(OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1ccc2nsnc2c1)CCCC3.CC(=O)C(OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1ccc2sc(C)nc2c1)CCCC3.CC(=O)C(OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1ccn2ccnc2c1)CCCC3.CC(=O)C(OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1cn2ccnc2cc1C)CCCC3
InChIInChI=1S/2C27H31N3O2S.2C27H30N2O2S2.C26H29N3O2S.C25H27N3O2S2/c1-15-22(25(16(2)31)32-27(3,4)5)23(17-11-12-19-20(13-17)30(6)14-28-19)24-18-9-7-8-10-21(18)33-26(24)29-15;1-15-13-21-28-11-12-30(21)14-19(15)23-22(25(17(3)31)32-27(4,5)6)16(2)29-26-24(23)18-9-7-8-10-20(18)33-26;1-14-22(25(15(2)30)31-27(4,5)6)23(17-11-12-21-19(13-17)29-16(3)32-21)24-18-9-7-8-10-20(18)33-26(24)28-14;1-14-22(25(15(2)30)31-27(4,5)6)23(17-11-12-19-21(13-17)32-16(3)29-19)24-18-9-7-8-10-20(18)33-26(24)28-14;1-15-21(24(16(2)30)31-26(3,4)5)22(17-10-12-29-13-11-27-20(29)14-17)23-18-8-6-7-9-19(18)32-25(23)28-15;1-13-20(23(14(2)29)30-25(3,4)5)21(15-10-11-17-18(12-15)28-32-27-17)22-16-8-6-7-9-19(16)31-24(22)26-13/h2*11-14,25H,7-10H2,1-6H3;2*11-13,25H,7-10H2,1-6H3;10-14,24H,6-9H2,1-5H3;10-12,23H,6-9H2,1-5H3
InChIKeySFABELWXIWVKTJ-UHFFFAOYSA-N
XLogP40.91
TPSA339.12 Ų
H-Bond Donors
H-Bond Acceptors37
Rotatable Bonds24
Heavy Atoms196
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002793.88
LogP ≤ 540.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1037

Analyze 1-[4-(2,1,3-benzothiadiazol-5-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-(4-imidazo[1,2-a]pyridin-7-yl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(3-methylbenzimidazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(2-methyl-1,3-benzothiazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(2-methyl-1,3-benzothiazol-6-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(7-methylimidazo[1,2-a]pyridin-6-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,1,3-benzothiadiazol-5-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-(4-imidazo[1,2-a]pyridin-7-yl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(3-methylbenzimidazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(2-methyl-1,3-benzothiazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(2-methyl-1,3-benzothiazol-6-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(7-methylimidazo[1,2-a]pyridin-6-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The IUPAC name of 1-[4-(2,1,3-benzothiadiazol-5-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-(4-imidazo[1,2-a]pyridin-7-yl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(3-methylbenzimidazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(2-methyl-1,3-benzothiazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(2-methyl-1,3-benzothiazol-6-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(7-methylimidazo[1,2-a]pyridin-6-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (CID 160816856) is 1-[4-(2,1,3-benzothiadiazol-5-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-(4-imidazo[1,2-a]pyridin-7-yl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(3-methylbenzimidazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(2-methyl-1,3-benzothiazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(2-methyl-1,3-benzothiazol-6-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(7-methylimidazo[1,2-a]pyridin-6-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.
What is the SMILES notation for 1-[4-(2,1,3-benzothiadiazol-5-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-(4-imidazo[1,2-a]pyridin-7-yl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(3-methylbenzimidazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(2-methyl-1,3-benzothiazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(2-methyl-1,3-benzothiazol-6-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(7-methylimidazo[1,2-a]pyridin-6-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The canonical SMILES for 1-[4-(2,1,3-benzothiadiazol-5-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-(4-imidazo[1,2-a]pyridin-7-yl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(3-methylbenzimidazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(2-methyl-1,3-benzothiazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(2-methyl-1,3-benzothiazol-6-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(7-methylimidazo[1,2-a]pyridin-6-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is CC(=O)C(OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1ccc2nc(C)sc2c1)CCCC3.CC(=O)C(OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1ccc2ncn(C)c2c1)CCCC3.CC(=O)C(OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1ccc2nsnc2c1)CCCC3.CC(=O)C(OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1ccc2sc(C)nc2c1)CCCC3.CC(=O)C(OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1ccn2ccnc2c1)CCCC3.CC(=O)C(OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1cn2ccnc2cc1C)CCCC3.
What is the InChIKey of 1-[4-(2,1,3-benzothiadiazol-5-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-(4-imidazo[1,2-a]pyridin-7-yl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(3-methylbenzimidazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(2-methyl-1,3-benzothiazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(2-methyl-1,3-benzothiazol-6-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(7-methylimidazo[1,2-a]pyridin-6-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The InChIKey is SFABELWXIWVKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H31N3O2S.2C27H30N2O2S2.C26H29N3O2S.C25H27N3O2S2/c1-15-22(25(16(2)31)32-27(3,4)5)23(17-11-12-19-20(13-17)30(6)14-28-19)24-18-9-7-8-10-21(18)33-26(24)29-15;1-15-13-21-28-11-12-30(21)14-19(15)23-22(25(17(3)31)32-27(4,5)6)16(2)29-26-24(23)18-9-7-8-10-20(18)33-26;1-14-22(25(15(2)30)31-27(4,5)6)23(17-11-12-21-19(13-17)29-16(3)32-21)24-18-9-7-8-10-20(18)33-26(24)28-14;1-14-22(25(15(2)30)31-27(4,5)6)23(17-11-12-19-21(13-17)32-16(3)29-19)24-18-9-7-8-10-20(18)33-26(24)28-14;1-15-21(24(16(2)30)31-26(3,4)5)22(17-10-12-29-13-11-27-20(29)14-17)23-18-8-6-7-9-19(18)32-25(23)28-15;1-13-20(23(14(2)29)30-25(3,4)5)21(15-10-11-17-18(12-15)28-32-27-17)22-16-8-6-7-9-19(16)31-24(22)26-13/h2*11-14,25H,7-10H2,1-6H3;2*11-13,25H,7-10H2,1-6H3;10-14,24H,6-9H2,1-5H3;10-12,23H,6-9H2,1-5H3.
What are the key properties of 1-[4-(2,1,3-benzothiadiazol-5-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-(4-imidazo[1,2-a]pyridin-7-yl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(3-methylbenzimidazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(2-methyl-1,3-benzothiazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(2-methyl-1,3-benzothiazol-6-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(7-methylimidazo[1,2-a]pyridin-6-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
1-[4-(2,1,3-benzothiadiazol-5-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-(4-imidazo[1,2-a]pyridin-7-yl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(3-methylbenzimidazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(2-methyl-1,3-benzothiazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(2-methyl-1,3-benzothiazol-6-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(7-methylimidazo[1,2-a]pyridin-6-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one has a molecular weight of 2793.88 g/mol, XLogP of 40.91, 24 rotatable bonds, 0 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,1,3-benzothiadiazol-5-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-(4-imidazo[1,2-a]pyridin-7-yl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(3-methylbenzimidazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(2-methyl-1,3-benzothiazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(2-methyl-1,3-benzothiazol-6-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[2-methyl-4-(7-methylimidazo[1,2-a]pyridin-6-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is sourced from PubChem (CID 160816856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).