ethyl 2-[[2-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate

C33H28FN3O4S2 — CID 3853929

About ethyl 2-[[2-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate

ethyl 2-[[2-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate (PubChem CID 3853929) has the molecular formula C33H28FN3O4S2 and a molecular weight of 613.74 g/mol. Its IUPAC name is ethyl 2-[[2-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
• PubChem CID: 3853929
• Molecular Formula: C33H28FN3O4S2
• Molecular Weight: 613.74 g/mol
• Exact Mass: 613.15
• IUPAC Name: ethyl 2-[[2-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CSc1nc2c(c(-c3ccccc3)c1C#N)C(=O)CC(C)(C)C2
• InChI: InChI=1S/C33H28FN3O4S2/c1-4-41-32(40)28-23(19-10-12-21(34)13-11-19)17-42-31(28)37-26(39)18-43-30-22(16-35)27(20-8-6-5-7-9-20)29-24(36-30)14-33(2,3)15-25(29)38/h5-13,17H,4,14-15,18H2,1-3H3,(H,37,39)
• InChIKey: YCNBMQUOHTYIRW-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 109.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.74
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate (CID 3853929) is ethyl 2-[[2-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[2-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CSc1nc2c(c(-c3ccccc3)c1C#N)C(=O)CC(C)(C)C2.

What is the InChIKey of ethyl 2-[[2-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate?

The InChIKey is YCNBMQUOHTYIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28FN3O4S2/c1-4-41-32(40)28-23(19-10-12-21(34)13-11-19)17-42-31(28)37-26(39)18-43-30-22(16-35)27(20-8-6-5-7-9-20)29-24(36-30)14-33(2,3)15-25(29)38/h5-13,17H,4,14-15,18H2,1-3H3,(H,37,39).

What are the key properties of ethyl 2-[[2-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate?

ethyl 2-[[2-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate has a molecular weight of 613.74 g/mol, XLogP of 7.55, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 3853929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).