ethyl 2-[2-amino-3-cyano-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C30H32N4O5S — CID 3540433

About ethyl 2-[2-amino-3-cyano-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

ethyl 2-[2-amino-3-cyano-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 3540433) has the molecular formula C30H32N4O5S and a molecular weight of 560.68 g/mol. Its IUPAC name is ethyl 2-[2-amino-3-cyano-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[2-amino-3-cyano-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• PubChem CID: 3540433
• Molecular Formula: C30H32N4O5S
• Molecular Weight: 560.68 g/mol
• Exact Mass: 560.21
• IUPAC Name: ethyl 2-[2-amino-3-cyano-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(N2C(N)=C(C#N)C(c3cccc([N+](=O)[O-])c3)C3=C2CC(C)(C)CC3=O)sc2c1CCCCC2
• InChI: InChI=1S/C30H32N4O5S/c1-4-39-29(36)25-19-11-6-5-7-12-23(19)40-28(25)33-21-14-30(2,3)15-22(35)26(21)24(20(16-31)27(33)32)17-9-8-10-18(13-17)34(37)38/h8-10,13,24H,4-7,11-12,14-15,32H2,1-3H3
• InChIKey: OKQUGPMSVDSCAI-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 139.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.68
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-amino-3-cyano-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[2-amino-3-cyano-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 3540433) is ethyl 2-[2-amino-3-cyano-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[2-amino-3-cyano-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[2-amino-3-cyano-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CCOC(=O)c1c(N2C(N)=C(C#N)C(c3cccc([N+](=O)[O-])c3)C3=C2CC(C)(C)CC3=O)sc2c1CCCCC2.

What is the InChIKey of ethyl 2-[2-amino-3-cyano-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The InChIKey is OKQUGPMSVDSCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O5S/c1-4-39-29(36)25-19-11-6-5-7-12-23(19)40-28(25)33-21-14-30(2,3)15-22(35)26(21)24(20(16-31)27(33)32)17-9-8-10-18(13-17)34(37)38/h8-10,13,24H,4-7,11-12,14-15,32H2,1-3H3.

What are the key properties of ethyl 2-[2-amino-3-cyano-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

ethyl 2-[2-amino-3-cyano-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 560.68 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-amino-3-cyano-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 3540433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).