1-[3-(1,3-benzothiazol-2-yl)-5,7-diethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;tert-butyl 3-(1,3-benzothiazol-2-yl)-5,7-diethyl-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C55H74N6O6S4 — CID 158388377

About 1-[3-(1,3-benzothiazol-2-yl)-5,7-diethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;tert-butyl 3-(1,3-benzothiazol-2-yl)-5,7-diethyl-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

1-[3-(1,3-benzothiazol-2-yl)-5,7-diethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;tert-butyl 3-(1,3-benzothiazol-2-yl)-5,7-diethyl-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 158388377) has the molecular formula C55H74N6O6S4 and a molecular weight of 1043.50 g/mol. Its IUPAC name is 1-[3-(1,3-benzothiazol-2-yl)-5,7-diethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;tert-butyl 3-(1,3-benzothiazol-2-yl)-5,7-diethyl-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: 1-[3-(1,3-benzothiazol-2-yl)-5,7-diethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;tert-butyl 3-(1,3-benzothiazol-2-yl)-5,7-diethyl-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 158388377
• Molecular Formula: C55H74N6O6S4
• Molecular Weight: 1043.50 g/mol
• Exact Mass: 1042.46
• IUPAC Name: 1-[3-(1,3-benzothiazol-2-yl)-5,7-diethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;tert-butyl 3-(1,3-benzothiazol-2-yl)-5,7-diethyl-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CCC1Cc2c(sc(CC(=O)CCCCCOC)c2-c2nc3ccccc3s2)C(CC)N1.CCC1Cc2c(sc(NC(=O)CCNCCOC)c2-c2nc3ccccc3s2)C(CC)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C29H40N4O4S2.C26H34N2O2S2/c1-7-18-17-19-24(26-31-20-11-9-10-12-22(20)38-26)27(32-23(34)13-14-30-15-16-36-6)39-25(19)21(8-2)33(18)28(35)37-29(3,4)5;1-4-17-15-19-24(26-28-21-12-8-9-13-22(21)32-26)23(31-25(19)20(5-2)27-17)16-18(29)11-7-6-10-14-30-3/h9-12,18,21,30H,7-8,13-17H2,1-6H3,(H,32,34);8-9,12-13,17,20,27H,4-7,10-11,14-16H2,1-3H3
• InChIKey: GWQHNIZXQQDYEM-UHFFFAOYSA-N
• XLogP: 13.33
• TPSA: 144.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.50
LogP ≤ 5	13.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzothiazol-2-yl)-5,7-diethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;tert-butyl 3-(1,3-benzothiazol-2-yl)-5,7-diethyl-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The IUPAC name of 1-[3-(1,3-benzothiazol-2-yl)-5,7-diethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;tert-butyl 3-(1,3-benzothiazol-2-yl)-5,7-diethyl-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 158388377) is 1-[3-(1,3-benzothiazol-2-yl)-5,7-diethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;tert-butyl 3-(1,3-benzothiazol-2-yl)-5,7-diethyl-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

What is the SMILES notation for 1-[3-(1,3-benzothiazol-2-yl)-5,7-diethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;tert-butyl 3-(1,3-benzothiazol-2-yl)-5,7-diethyl-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for 1-[3-(1,3-benzothiazol-2-yl)-5,7-diethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;tert-butyl 3-(1,3-benzothiazol-2-yl)-5,7-diethyl-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCC1Cc2c(sc(CC(=O)CCCCCOC)c2-c2nc3ccccc3s2)C(CC)N1.CCC1Cc2c(sc(NC(=O)CCNCCOC)c2-c2nc3ccccc3s2)C(CC)N1C(=O)OC(C)(C)C.

What is the InChIKey of 1-[3-(1,3-benzothiazol-2-yl)-5,7-diethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;tert-butyl 3-(1,3-benzothiazol-2-yl)-5,7-diethyl-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The InChIKey is GWQHNIZXQQDYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O4S2.C26H34N2O2S2/c1-7-18-17-19-24(26-31-20-11-9-10-12-22(20)38-26)27(32-23(34)13-14-30-15-16-36-6)39-25(19)21(8-2)33(18)28(35)37-29(3,4)5;1-4-17-15-19-24(26-28-21-12-8-9-13-22(21)32-26)23(31-25(19)20(5-2)27-17)16-18(29)11-7-6-10-14-30-3/h9-12,18,21,30H,7-8,13-17H2,1-6H3,(H,32,34);8-9,12-13,17,20,27H,4-7,10-11,14-16H2,1-3H3.

What are the key properties of 1-[3-(1,3-benzothiazol-2-yl)-5,7-diethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;tert-butyl 3-(1,3-benzothiazol-2-yl)-5,7-diethyl-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

1-[3-(1,3-benzothiazol-2-yl)-5,7-diethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;tert-butyl 3-(1,3-benzothiazol-2-yl)-5,7-diethyl-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 1043.50 g/mol, XLogP of 13.33, 21 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(1,3-benzothiazol-2-yl)-5,7-diethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;tert-butyl 3-(1,3-benzothiazol-2-yl)-5,7-diethyl-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 158388377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).