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

C32H33N5O6S2 — CID 5011142

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

ethyl 2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-3-(3,5-dimethylpyrazole-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 5011142) has the molecular formula C32H33N5O6S2 and a molecular weight of 647.78 g/mol. Its IUPAC name is ethyl 2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-3-(3,5-dimethylpyrazole-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-3-(3,5-dimethylpyrazole-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 5011142
• Molecular Formula: C32H33N5O6S2
• Molecular Weight: 647.78 g/mol
• Exact Mass: 647.19
• IUPAC Name: ethyl 2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-3-(3,5-dimethylpyrazole-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)c2C(=O)n2nc(C)cc2C)C1
• InChI: InChI=1S/C32H33N5O6S2/c1-4-43-32(40)35-17-15-25-27(19-35)44-30(28(25)31(39)37-21(3)18-20(2)34-37)33-29(38)23-11-13-24(14-12-23)45(41,42)36-16-7-9-22-8-5-6-10-26(22)36/h5-6,8,10-14,18H,4,7,9,15-17,19H2,1-3H3,(H,33,38)
• InChIKey: OKSAZFDJYAYVJH-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 130.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.78
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-3-(3,5-dimethylpyrazole-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 5011142) is ethyl 2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-3-(3,5-dimethylpyrazole-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

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

The canonical SMILES for ethyl 2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-3-(3,5-dimethylpyrazole-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)c2C(=O)n2nc(C)cc2C)C1.

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

The InChIKey is OKSAZFDJYAYVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O6S2/c1-4-43-32(40)35-17-15-25-27(19-35)44-30(28(25)31(39)37-21(3)18-20(2)34-37)33-29(38)23-11-13-24(14-12-23)45(41,42)36-16-7-9-22-8-5-6-10-26(22)36/h5-6,8,10-14,18H,4,7,9,15-17,19H2,1-3H3,(H,33,38).

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

ethyl 2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-3-(3,5-dimethylpyrazole-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 647.78 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-3-(3,5-dimethylpyrazole-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 5011142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).