methyl N-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate

C27H28N4O6S2 — CID 4196940

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

methyl N-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate (PubChem CID 4196940) has the molecular formula C27H28N4O6S2 and a molecular weight of 568.68 g/mol. Its IUPAC name is methyl N-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate
• PubChem CID: 4196940
• Molecular Formula: C27H28N4O6S2
• Molecular Weight: 568.68 g/mol
• Exact Mass: 568.15
• IUPAC Name: methyl N-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate
• SMILES: COC(=O)NC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2c1CCN(C)C2
• InChI: InChI=1S/C27H28N4O6S2/c1-30-13-12-21-22(16-30)38-26(23(21)25(33)29-27(34)37-2)28-24(32)18-7-9-20(10-8-18)39(35,36)31-14-11-17-5-3-4-6-19(17)15-31/h3-10H,11-16H2,1-2H3,(H,28,32)(H,29,33,34)
• InChIKey: GBGNJPVHCUKNJD-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 125.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.68
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl N-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate (CID 4196940) is methyl N-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate.

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

The canonical SMILES for methyl N-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate is COC(=O)NC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2c1CCN(C)C2.

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

The InChIKey is GBGNJPVHCUKNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O6S2/c1-30-13-12-21-22(16-30)38-26(23(21)25(33)29-27(34)37-2)28-24(32)18-7-9-20(10-8-18)39(35,36)31-14-11-17-5-3-4-6-19(17)15-31/h3-10H,11-16H2,1-2H3,(H,28,32)(H,29,33,34).

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

methyl N-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate has a molecular weight of 568.68 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate is sourced from PubChem (CID 4196940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).