N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(butan-2-ylamino)propanamide;3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-[3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C83H112N12O12S6 — CID 158263265

About N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(butan-2-ylamino)propanamide;3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-[3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(butan-2-ylamino)propanamide;3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-[3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 158263265) has the molecular formula C83H112N12O12S6 and a molecular weight of 1662.28 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(butan-2-ylamino)propanamide;3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-[3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(butan-2-ylamino)propanamide;3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-[3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 158263265
• Molecular Formula: C83H112N12O12S6
• Molecular Weight: 1662.28 g/mol
• Exact Mass: 1660.68
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(butan-2-ylamino)propanamide;3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-[3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCc2c(sc(N)c2-c2nc3ccccc3s2)C1.CCC(C)N(CCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(=O)OC(C)(C)C)C2)C(=O)OC(C)(C)C.CCC(C)N(CCC(=O)O)C(=O)OC(C)(C)C.CCC(C)NCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2
• InChI: InChI=1S/C31H42N4O5S2.C21H26N4OS2.C19H21N3O2S2.C12H23NO4/c1-9-19(2)35(29(38)40-31(6,7)8)17-15-24(36)33-27-25(26-32-21-12-10-11-13-22(21)41-26)20-14-16-34(18-23(20)42-27)28(37)39-30(3,4)5;1-3-13(2)23-11-9-18(26)25-21-19(14-8-10-22-12-17(14)28-21)20-24-15-6-4-5-7-16(15)27-20;1-19(2,3)24-18(23)22-9-8-11-14(10-22)25-16(20)15(11)17-21-12-6-4-5-7-13(12)26-17;1-6-9(2)13(8-7-10(14)15)11(16)17-12(3,4)5/h10-13,19H,9,14-18H2,1-8H3,(H,33,36);4-7,13,22-23H,3,8-12H2,1-2H3,(H,25,26);4-7H,8-10,20H2,1-3H3;9H,6-8H2,1-5H3,(H,14,15)
• InChIKey: GIDBLNHZBKODEO-UHFFFAOYSA-N
• XLogP: 19.47
• TPSA: 302.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 20
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1662.28
LogP ≤ 5	19.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(butan-2-ylamino)propanamide;3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-[3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(butan-2-ylamino)propanamide;3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-[3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 158263265) is N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(butan-2-ylamino)propanamide;3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-[3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(butan-2-ylamino)propanamide;3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-[3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(butan-2-ylamino)propanamide;3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-[3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2c(sc(N)c2-c2nc3ccccc3s2)C1.CCC(C)N(CCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(=O)OC(C)(C)C)C2)C(=O)OC(C)(C)C.CCC(C)N(CCC(=O)O)C(=O)OC(C)(C)C.CCC(C)NCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2.

What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(butan-2-ylamino)propanamide;3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-[3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The InChIKey is GIDBLNHZBKODEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O5S2.C21H26N4OS2.C19H21N3O2S2.C12H23NO4/c1-9-19(2)35(29(38)40-31(6,7)8)17-15-24(36)33-27-25(26-32-21-12-10-11-13-22(21)41-26)20-14-16-34(18-23(20)42-27)28(37)39-30(3,4)5;1-3-13(2)23-11-9-18(26)25-21-19(14-8-10-22-12-17(14)28-21)20-24-15-6-4-5-7-16(15)27-20;1-19(2,3)24-18(23)22-9-8-11-14(10-22)25-16(20)15(11)17-21-12-6-4-5-7-13(12)26-17;1-6-9(2)13(8-7-10(14)15)11(16)17-12(3,4)5/h10-13,19H,9,14-18H2,1-8H3,(H,33,36);4-7,13,22-23H,3,8-12H2,1-2H3,(H,25,26);4-7H,8-10,20H2,1-3H3;9H,6-8H2,1-5H3,(H,14,15).

What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(butan-2-ylamino)propanamide;3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-[3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(butan-2-ylamino)propanamide;3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-[3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 1662.28 g/mol, XLogP of 19.47, 20 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(butan-2-ylamino)propanamide;3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-[3-[butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 158263265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).