ethyl 2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride

C28H32ClN3O5S2 — CID 16806112

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

ethyl 2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride (PubChem CID 16806112) has the molecular formula C28H32ClN3O5S2 and a molecular weight of 590.17 g/mol. Its IUPAC name is ethyl 2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: ethyl 2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
• PubChem CID: 16806112
• Molecular Formula: C28H32ClN3O5S2
• Molecular Weight: 590.17 g/mol
• Exact Mass: 589.15
• IUPAC Name: ethyl 2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
• SMILES: CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2c1CCN(CC)C2.Cl
• InChI: InChI=1S/C28H31N3O5S2.ClH/c1-3-30-17-15-22-24(18-30)37-27(25(22)28(33)36-4-2)29-26(32)20-11-13-21(14-12-20)38(34,35)31-16-7-9-19-8-5-6-10-23(19)31;/h5-6,8,10-14H,3-4,7,9,15-18H2,1-2H3,(H,29,32);1H
• InChIKey: KAHRQADISPJINZ-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.17
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride (CID 16806112) is ethyl 2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride.

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

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

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

The InChIKey is KAHRQADISPJINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5S2.ClH/c1-3-30-17-15-22-24(18-30)37-27(25(22)28(33)36-4-2)29-26(32)20-11-13-21(14-12-20)38(34,35)31-16-7-9-19-8-5-6-10-23(19)31;/h5-6,8,10-14H,3-4,7,9,15-18H2,1-2H3,(H,29,32);1H.

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

ethyl 2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride has a molecular weight of 590.17 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 16806112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).