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

C29H32N4O6S2 — CID 4050604

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

ethyl N-[2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate (PubChem CID 4050604) has the molecular formula C29H32N4O6S2 and a molecular weight of 596.73 g/mol. Its IUPAC name is ethyl N-[2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate
• PubChem CID: 4050604
• Molecular Formula: C29H32N4O6S2
• Molecular Weight: 596.73 g/mol
• Exact Mass: 596.18
• IUPAC Name: ethyl N-[2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate
• SMILES: CCOC(=O)NC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2c1CCN(CC)C2
• InChI: InChI=1S/C29H32N4O6S2/c1-3-32-17-15-22-24(18-32)40-28(25(22)27(35)31-29(36)39-4-2)30-26(34)20-11-13-21(14-12-20)41(37,38)33-16-7-9-19-8-5-6-10-23(19)33/h5-6,8,10-14H,3-4,7,9,15-18H2,1-2H3,(H,30,34)(H,31,35,36)
• InChIKey: HYOXPBZDFDMQPX-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 125.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.73
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl N-[2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate (CID 4050604) is ethyl N-[2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate.

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

The canonical SMILES for ethyl N-[2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate is CCOC(=O)NC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2c1CCN(CC)C2.

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

The InChIKey is HYOXPBZDFDMQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O6S2/c1-3-32-17-15-22-24(18-32)40-28(25(22)27(35)31-29(36)39-4-2)30-26(34)20-11-13-21(14-12-20)41(37,38)33-16-7-9-19-8-5-6-10-23(19)33/h5-6,8,10-14H,3-4,7,9,15-18H2,1-2H3,(H,30,34)(H,31,35,36).

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

ethyl N-[2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate has a molecular weight of 596.73 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate is sourced from PubChem (CID 4050604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).