N-carbamoyl-2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

C28H31N5O5S2 — CID 4688109

About N-carbamoyl-2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

N-carbamoyl-2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (PubChem CID 4688109) has the molecular formula C28H31N5O5S2 and a molecular weight of 581.72 g/mol. Its IUPAC name is N-carbamoyl-2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-carbamoyl-2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• PubChem CID: 4688109
• Molecular Formula: C28H31N5O5S2
• Molecular Weight: 581.72 g/mol
• Exact Mass: 581.18
• IUPAC Name: N-carbamoyl-2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• SMILES: CCCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)c2C(=O)NC(N)=O)C1
• InChI: InChI=1S/C28H31N5O5S2/c1-2-13-32-14-12-22-23(17-32)39-27(24(22)26(35)31-28(29)36)30-25(34)19-7-9-21(10-8-19)40(37,38)33-15-11-18-5-3-4-6-20(18)16-33/h3-10H,2,11-17H2,1H3,(H,30,34)(H3,29,31,35,36)
• InChIKey: BLVFBJQNQDYZBU-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 141.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.72
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-carbamoyl-2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

The IUPAC name of N-carbamoyl-2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (CID 4688109) is N-carbamoyl-2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

What is the SMILES notation for N-carbamoyl-2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

The canonical SMILES for N-carbamoyl-2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is CCCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)c2C(=O)NC(N)=O)C1.

What is the InChIKey of N-carbamoyl-2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

The InChIKey is BLVFBJQNQDYZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O5S2/c1-2-13-32-14-12-22-23(17-32)39-27(24(22)26(35)31-28(29)36)30-25(34)19-7-9-21(10-8-19)40(37,38)33-15-11-18-5-3-4-6-20(18)16-33/h3-10H,2,11-17H2,1H3,(H,30,34)(H3,29,31,35,36).

What are the key properties of N-carbamoyl-2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

N-carbamoyl-2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 581.72 g/mol, XLogP of 3.32, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-carbamoyl-2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 4688109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).