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

C27H29N5O5S2 — CID 3319737

About N-carbamoyl-2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-6-ethyl-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-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (PubChem CID 3319737) has the molecular formula C27H29N5O5S2 and a molecular weight of 567.69 g/mol. Its IUPAC name is N-carbamoyl-2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-6-ethyl-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-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• PubChem CID: 3319737
• Molecular Formula: C27H29N5O5S2
• Molecular Weight: 567.69 g/mol
• Exact Mass: 567.16
• IUPAC Name: N-carbamoyl-2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• SMILES: CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)c2C(=O)NC(N)=O)C1
• InChI: InChI=1S/C27H29N5O5S2/c1-2-31-13-12-21-22(16-31)38-26(23(21)25(34)30-27(28)35)29-24(33)18-7-9-20(10-8-18)39(36,37)32-14-11-17-5-3-4-6-19(17)15-32/h3-10H,2,11-16H2,1H3,(H,29,33)(H3,28,30,34,35)
• InChIKey: SCEZBYPCWGZCPC-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 141.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.69
LogP ≤ 5	2.93
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-ethyl-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-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (CID 3319737) is N-carbamoyl-2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-6-ethyl-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-ethyl-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-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is CCN1CCc2c(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-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

The InChIKey is SCEZBYPCWGZCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O5S2/c1-2-31-13-12-21-22(16-31)38-26(23(21)25(34)30-27(28)35)29-24(33)18-7-9-20(10-8-18)39(36,37)32-14-11-17-5-3-4-6-19(17)15-32/h3-10H,2,11-16H2,1H3,(H,29,33)(H3,28,30,34,35).

What are the key properties of N-carbamoyl-2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-6-ethyl-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-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 567.69 g/mol, XLogP of 2.93, 6 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-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 3319737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).