tert-butyl 3-[5-(2-methoxyethylcarbamoyl)-1,3-benzothiazol-2-yl]-2-(6-methyl-2-oxoheptyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine;2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxylic acid

C65H90N8O13S4 — CID 158472758

About tert-butyl 3-[5-(2-methoxyethylcarbamoyl)-1,3-benzothiazol-2-yl]-2-(6-methyl-2-oxoheptyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine;2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxylic acid

tert-butyl 3-[5-(2-methoxyethylcarbamoyl)-1,3-benzothiazol-2-yl]-2-(6-methyl-2-oxoheptyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine;2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxylic acid (PubChem CID 158472758) has the molecular formula C65H90N8O13S4 and a molecular weight of 1319.75 g/mol. Its IUPAC name is tert-butyl 3-[5-(2-methoxyethylcarbamoyl)-1,3-benzothiazol-2-yl]-2-(6-methyl-2-oxoheptyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine;2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl 3-[5-(2-methoxyethylcarbamoyl)-1,3-benzothiazol-2-yl]-2-(6-methyl-2-oxoheptyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine;2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxylic acid
• PubChem CID: 158472758
• Molecular Formula: C65H90N8O13S4
• Molecular Weight: 1319.75 g/mol
• Exact Mass: 1318.55
• IUPAC Name: tert-butyl 3-[5-(2-methoxyethylcarbamoyl)-1,3-benzothiazol-2-yl]-2-(6-methyl-2-oxoheptyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine;2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxylic acid
• SMILES: CC(C)N(CCC(=O)Nc1sc2c(c1-c1nc3cc(C(=O)O)ccc3s1)CCN(C(=O)OC(C)(C)C)C2)C(=O)OC(C)(C)C.COCCN.COCCNC(=O)c1ccc2sc(-c3c(CC(=O)CCCC(C)C)sc4c3CCN(C(=O)OC(C)(C)C)C4)nc2c1
• InChI: InChI=1S/C31H40N4O7S2.C31H41N3O5S2.C3H9NO/c1-17(2)35(29(40)42-31(6,7)8)14-12-23(36)33-26-24(25-32-20-15-18(27(37)38)9-10-21(20)43-25)19-11-13-34(16-22(19)44-26)28(39)41-30(3,4)5;1-19(2)8-7-9-21(35)17-25-27(22-12-14-34(18-26(22)40-25)30(37)39-31(3,4)5)29-33-23-16-20(10-11-24(23)41-29)28(36)32-13-15-38-6;1-5-3-2-4/h9-10,15,17H,11-14,16H2,1-8H3,(H,33,36)(H,37,38);10-11,16,19H,7-9,12-15,17-18H2,1-6H3,(H,32,36);2-4H2,1H3
• InChIKey: HGNZBIWXOGYFCO-UHFFFAOYSA-N
• XLogP: 13.21
• TPSA: 271.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1319.75
LogP ≤ 5	13.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-(2-methoxyethylcarbamoyl)-1,3-benzothiazol-2-yl]-2-(6-methyl-2-oxoheptyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine;2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxylic acid?

The IUPAC name of tert-butyl 3-[5-(2-methoxyethylcarbamoyl)-1,3-benzothiazol-2-yl]-2-(6-methyl-2-oxoheptyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine;2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxylic acid (CID 158472758) is tert-butyl 3-[5-(2-methoxyethylcarbamoyl)-1,3-benzothiazol-2-yl]-2-(6-methyl-2-oxoheptyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine;2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxylic acid.

What is the SMILES notation for tert-butyl 3-[5-(2-methoxyethylcarbamoyl)-1,3-benzothiazol-2-yl]-2-(6-methyl-2-oxoheptyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine;2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxylic acid?

The canonical SMILES for tert-butyl 3-[5-(2-methoxyethylcarbamoyl)-1,3-benzothiazol-2-yl]-2-(6-methyl-2-oxoheptyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine;2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxylic acid is CC(C)N(CCC(=O)Nc1sc2c(c1-c1nc3cc(C(=O)O)ccc3s1)CCN(C(=O)OC(C)(C)C)C2)C(=O)OC(C)(C)C.COCCN.COCCNC(=O)c1ccc2sc(-c3c(CC(=O)CCCC(C)C)sc4c3CCN(C(=O)OC(C)(C)C)C4)nc2c1.

What is the InChIKey of tert-butyl 3-[5-(2-methoxyethylcarbamoyl)-1,3-benzothiazol-2-yl]-2-(6-methyl-2-oxoheptyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine;2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxylic acid?

The InChIKey is HGNZBIWXOGYFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O7S2.C31H41N3O5S2.C3H9NO/c1-17(2)35(29(40)42-31(6,7)8)14-12-23(36)33-26-24(25-32-20-15-18(27(37)38)9-10-21(20)43-25)19-11-13-34(16-22(19)44-26)28(39)41-30(3,4)5;1-19(2)8-7-9-21(35)17-25-27(22-12-14-34(18-26(22)40-25)30(37)39-31(3,4)5)29-33-23-16-20(10-11-24(23)41-29)28(36)32-13-15-38-6;1-5-3-2-4/h9-10,15,17H,11-14,16H2,1-8H3,(H,33,36)(H,37,38);10-11,16,19H,7-9,12-15,17-18H2,1-6H3,(H,32,36);2-4H2,1H3.

What are the key properties of tert-butyl 3-[5-(2-methoxyethylcarbamoyl)-1,3-benzothiazol-2-yl]-2-(6-methyl-2-oxoheptyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine;2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxylic acid?

tert-butyl 3-[5-(2-methoxyethylcarbamoyl)-1,3-benzothiazol-2-yl]-2-(6-methyl-2-oxoheptyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine;2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxylic acid has a molecular weight of 1319.75 g/mol, XLogP of 13.21, 20 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[5-(2-methoxyethylcarbamoyl)-1,3-benzothiazol-2-yl]-2-(6-methyl-2-oxoheptyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine;2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxylic acid is sourced from PubChem (CID 158472758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).