2-amino-4-fluorobenzenethiol;3-(butan-2-ylamino)-N-[3-(5-fluoro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;tert-butyl 2-amino-3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-[3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl formate;2-(5-fluoro-1,3-benzothiazol-2-yl)acetonitrile;5-fluoro-2-methyl-1,3-benzothiazole;2-isocyanoacetonitrile;piperidin-4-one

C107H124F6N18O11S9 — CID 158303368

About 2-amino-4-fluorobenzenethiol;3-(butan-2-ylamino)-N-[3-(5-fluoro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;tert-butyl 2-amino-3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-[3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl formate;2-(5-fluoro-1,3-benzothiazol-2-yl)acetonitrile;5-fluoro-2-methyl-1,3-benzothiazole;2-isocyanoacetonitrile;piperidin-4-one

2-amino-4-fluorobenzenethiol;3-(butan-2-ylamino)-N-[3-(5-fluoro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;tert-butyl 2-amino-3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-[3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl formate;2-(5-fluoro-1,3-benzothiazol-2-yl)acetonitrile;5-fluoro-2-methyl-1,3-benzothiazole;2-isocyanoacetonitrile;piperidin-4-one (PubChem CID 158303368) has the molecular formula C107H124F6N18O11S9 and a molecular weight of 2240.87 g/mol. Its IUPAC name is 2-amino-4-fluorobenzenethiol;3-(butan-2-ylamino)-N-[3-(5-fluoro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;tert-butyl 2-amino-3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-[3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl formate;2-(5-fluoro-1,3-benzothiazol-2-yl)acetonitrile;5-fluoro-2-methyl-1,3-benzothiazole;2-isocyanoacetonitrile;piperidin-4-one.

Molecular Properties

• Compound Name: 2-amino-4-fluorobenzenethiol;3-(butan-2-ylamino)-N-[3-(5-fluoro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;tert-butyl 2-amino-3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-[3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl formate;2-(5-fluoro-1,3-benzothiazol-2-yl)acetonitrile;5-fluoro-2-methyl-1,3-benzothiazole;2-isocyanoacetonitrile;piperidin-4-one
• PubChem CID: 158303368
• Molecular Formula: C107H124F6N18O11S9
• Molecular Weight: 2240.87 g/mol
• Exact Mass: 2238.71
• IUPAC Name: 2-amino-4-fluorobenzenethiol;3-(butan-2-ylamino)-N-[3-(5-fluoro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;tert-butyl 2-amino-3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-[3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl formate;2-(5-fluoro-1,3-benzothiazol-2-yl)acetonitrile;5-fluoro-2-methyl-1,3-benzothiazole;2-isocyanoacetonitrile;piperidin-4-one
• SMILES: CC(C)(C)OC(=O)N1CCc2c(sc(N)c2-c2nc3cc(F)ccc3s2)C1.CC(C)(C)OC=O.CCC(C)N(CCC(=O)Nc1sc2c(c1-c1nc3cc(F)ccc3s1)CCN(C(=O)OC(C)(C)C)C2)C(=O)OC(C)(C)C.CCC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(F)ccc3s1)CCNC2.Cc1nc2cc(F)ccc2s1.N#CCc1nc2cc(F)ccc2s1.Nc1cc(F)ccc1S.O=C1CCNCC1.[C-]#[N+]CC#N
• InChI: InChI=1S/C31H41FN4O5S2.C21H25FN4OS2.C19H20FN3O2S2.C9H5FN2S.C8H6FNS.C6H6FNS.C5H9NO.C5H10O2.C3H2N2/c1-9-18(2)36(29(39)41-31(6,7)8)15-13-24(37)34-27-25(26-33-21-16-19(32)10-11-22(21)42-26)20-12-14-35(17-23(20)43-27)28(38)40-30(3,4)5;1-3-12(2)24-9-7-18(27)26-21-19(14-6-8-23-11-17(14)29-21)20-25-15-10-13(22)4-5-16(15)28-20;1-19(2,3)25-18(24)23-7-6-11-14(9-23)26-16(21)15(11)17-22-12-8-10(20)4-5-13(12)27-17;10-6-1-2-8-7(5-6)12-9(13-8)3-4-11;1-5-10-7-4-6(9)2-3-8(7)11-5;7-4-1-2-6(9)5(8)3-4;7-5-1-3-6-4-2-5;1-5(2,3)7-4-6;1-5-3-2-4/h10-11,16,18H,9,12-15,17H2,1-8H3,(H,34,37);4-5,10,12,23-24H,3,6-9,11H2,1-2H3,(H,26,27);4-5,8H,6-7,9,21H2,1-3H3;1-2,5H,3H2;2-4H,1H3;1-3,9H,8H2;6H,1-4H2;4H,1-3H3;3H2
• InChIKey: GMTQNTAQDRUIMV-UHFFFAOYSA-N
• XLogP: 25.65
• TPSA: 394.71 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 32
• Rotatable Bonds: 17
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2240.87
LogP ≤ 5	25.65
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-fluorobenzenethiol;3-(butan-2-ylamino)-N-[3-(5-fluoro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;tert-butyl 2-amino-3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-[3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl formate;2-(5-fluoro-1,3-benzothiazol-2-yl)acetonitrile;5-fluoro-2-methyl-1,3-benzothiazole;2-isocyanoacetonitrile;piperidin-4-one?

The IUPAC name of 2-amino-4-fluorobenzenethiol;3-(butan-2-ylamino)-N-[3-(5-fluoro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;tert-butyl 2-amino-3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-[3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl formate;2-(5-fluoro-1,3-benzothiazol-2-yl)acetonitrile;5-fluoro-2-methyl-1,3-benzothiazole;2-isocyanoacetonitrile;piperidin-4-one (CID 158303368) is 2-amino-4-fluorobenzenethiol;3-(butan-2-ylamino)-N-[3-(5-fluoro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;tert-butyl 2-amino-3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-[3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl formate;2-(5-fluoro-1,3-benzothiazol-2-yl)acetonitrile;5-fluoro-2-methyl-1,3-benzothiazole;2-isocyanoacetonitrile;piperidin-4-one.

What is the SMILES notation for 2-amino-4-fluorobenzenethiol;3-(butan-2-ylamino)-N-[3-(5-fluoro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;tert-butyl 2-amino-3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-[3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl formate;2-(5-fluoro-1,3-benzothiazol-2-yl)acetonitrile;5-fluoro-2-methyl-1,3-benzothiazole;2-isocyanoacetonitrile;piperidin-4-one?

The canonical SMILES for 2-amino-4-fluorobenzenethiol;3-(butan-2-ylamino)-N-[3-(5-fluoro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;tert-butyl 2-amino-3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-[3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl formate;2-(5-fluoro-1,3-benzothiazol-2-yl)acetonitrile;5-fluoro-2-methyl-1,3-benzothiazole;2-isocyanoacetonitrile;piperidin-4-one is CC(C)(C)OC(=O)N1CCc2c(sc(N)c2-c2nc3cc(F)ccc3s2)C1.CC(C)(C)OC=O.CCC(C)N(CCC(=O)Nc1sc2c(c1-c1nc3cc(F)ccc3s1)CCN(C(=O)OC(C)(C)C)C2)C(=O)OC(C)(C)C.CCC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(F)ccc3s1)CCNC2.Cc1nc2cc(F)ccc2s1.N#CCc1nc2cc(F)ccc2s1.Nc1cc(F)ccc1S.O=C1CCNCC1.[C-]#[N+]CC#N.

What is the InChIKey of 2-amino-4-fluorobenzenethiol;3-(butan-2-ylamino)-N-[3-(5-fluoro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;tert-butyl 2-amino-3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-[3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl formate;2-(5-fluoro-1,3-benzothiazol-2-yl)acetonitrile;5-fluoro-2-methyl-1,3-benzothiazole;2-isocyanoacetonitrile;piperidin-4-one?

The InChIKey is GMTQNTAQDRUIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41FN4O5S2.C21H25FN4OS2.C19H20FN3O2S2.C9H5FN2S.C8H6FNS.C6H6FNS.C5H9NO.C5H10O2.C3H2N2/c1-9-18(2)36(29(39)41-31(6,7)8)15-13-24(37)34-27-25(26-33-21-16-19(32)10-11-22(21)42-26)20-12-14-35(17-23(20)43-27)28(38)40-30(3,4)5;1-3-12(2)24-9-7-18(27)26-21-19(14-6-8-23-11-17(14)29-21)20-25-15-10-13(22)4-5-16(15)28-20;1-19(2,3)25-18(24)23-7-6-11-14(9-23)26-16(21)15(11)17-22-12-8-10(20)4-5-13(12)27-17;10-6-1-2-8-7(5-6)12-9(13-8)3-4-11;1-5-10-7-4-6(9)2-3-8(7)11-5;7-4-1-2-6(9)5(8)3-4;7-5-1-3-6-4-2-5;1-5(2,3)7-4-6;1-5-3-2-4/h10-11,16,18H,9,12-15,17H2,1-8H3,(H,34,37);4-5,10,12,23-24H,3,6-9,11H2,1-2H3,(H,26,27);4-5,8H,6-7,9,21H2,1-3H3;1-2,5H,3H2;2-4H,1H3;1-3,9H,8H2;6H,1-4H2;4H,1-3H3;3H2.

What are the key properties of 2-amino-4-fluorobenzenethiol;3-(butan-2-ylamino)-N-[3-(5-fluoro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;tert-butyl 2-amino-3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-[3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl formate;2-(5-fluoro-1,3-benzothiazol-2-yl)acetonitrile;5-fluoro-2-methyl-1,3-benzothiazole;2-isocyanoacetonitrile;piperidin-4-one?

2-amino-4-fluorobenzenethiol;3-(butan-2-ylamino)-N-[3-(5-fluoro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;tert-butyl 2-amino-3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-[3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl formate;2-(5-fluoro-1,3-benzothiazol-2-yl)acetonitrile;5-fluoro-2-methyl-1,3-benzothiazole;2-isocyanoacetonitrile;piperidin-4-one has a molecular weight of 2240.87 g/mol, XLogP of 25.65, 17 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-fluorobenzenethiol;3-(butan-2-ylamino)-N-[3-(5-fluoro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;tert-butyl 2-amino-3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-[3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl formate;2-(5-fluoro-1,3-benzothiazol-2-yl)acetonitrile;5-fluoro-2-methyl-1,3-benzothiazole;2-isocyanoacetonitrile;piperidin-4-one is sourced from PubChem (CID 158303368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).