3-amino-6-butyl-N-(3-carbamoyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide

C27H28N4O2S2 — CID 23832677

About 3-amino-6-butyl-N-(3-carbamoyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide

3-amino-6-butyl-N-(3-carbamoyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 23832677) has the molecular formula C27H28N4O2S2 and a molecular weight of 504.68 g/mol. Its IUPAC name is 3-amino-6-butyl-N-(3-carbamoyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-6-butyl-N-(3-carbamoyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 23832677
• Molecular Formula: C27H28N4O2S2
• Molecular Weight: 504.68 g/mol
• Exact Mass: 504.17
• IUPAC Name: 3-amino-6-butyl-N-(3-carbamoyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: CCCCc1ccc2c(N)c(C(=O)Nc3sc4c(c3C(N)=O)CCC(c3ccccc3)C4)sc2n1
• InChI: InChI=1S/C27H28N4O2S2/c1-2-3-9-17-11-13-19-22(28)23(35-26(19)30-17)25(33)31-27-21(24(29)32)18-12-10-16(14-20(18)34-27)15-7-5-4-6-8-15/h4-8,11,13,16H,2-3,9-10,12,14,28H2,1H3,(H2,29,32)(H,31,33)
• InChIKey: WOQIGNDOLQCJBV-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 111.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.68
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-butyl-N-(3-carbamoyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-amino-6-butyl-N-(3-carbamoyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide (CID 23832677) is 3-amino-6-butyl-N-(3-carbamoyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-amino-6-butyl-N-(3-carbamoyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-amino-6-butyl-N-(3-carbamoyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide is CCCCc1ccc2c(N)c(C(=O)Nc3sc4c(c3C(N)=O)CCC(c3ccccc3)C4)sc2n1.

What is the InChIKey of 3-amino-6-butyl-N-(3-carbamoyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is WOQIGNDOLQCJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2S2/c1-2-3-9-17-11-13-19-22(28)23(35-26(19)30-17)25(33)31-27-21(24(29)32)18-12-10-16(14-20(18)34-27)15-7-5-4-6-8-15/h4-8,11,13,16H,2-3,9-10,12,14,28H2,1H3,(H2,29,32)(H,31,33).

What are the key properties of 3-amino-6-butyl-N-(3-carbamoyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide?

3-amino-6-butyl-N-(3-carbamoyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 504.68 g/mol, XLogP of 5.91, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-butyl-N-(3-carbamoyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 23832677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).