(4S)-2-amino-4-(3-ethylsulfanylthiophen-2-yl)-7,7-dimethyl-1-(2-methyl-5-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

C25H26N4O3S2 — CID 92848928

About (4S)-2-amino-4-(3-ethylsulfanylthiophen-2-yl)-7,7-dimethyl-1-(2-methyl-5-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

(4S)-2-amino-4-(3-ethylsulfanylthiophen-2-yl)-7,7-dimethyl-1-(2-methyl-5-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 92848928) has the molecular formula C25H26N4O3S2 and a molecular weight of 494.64 g/mol. Its IUPAC name is (4S)-2-amino-4-(3-ethylsulfanylthiophen-2-yl)-7,7-dimethyl-1-(2-methyl-5-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: (4S)-2-amino-4-(3-ethylsulfanylthiophen-2-yl)-7,7-dimethyl-1-(2-methyl-5-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• PubChem CID: 92848928
• Molecular Formula: C25H26N4O3S2
• Molecular Weight: 494.64 g/mol
• Exact Mass: 494.14
• IUPAC Name: (4S)-2-amino-4-(3-ethylsulfanylthiophen-2-yl)-7,7-dimethyl-1-(2-methyl-5-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• SMILES: CCSc1ccsc1[C@H]1C(C#N)=C(N)N(c2cc([N+](=O)[O-])ccc2C)C2=C1C(=O)CC(C)(C)C2
• InChI: InChI=1S/C25H26N4O3S2/c1-5-33-20-8-9-34-23(20)21-16(13-26)24(27)28(17-10-15(29(31)32)7-6-14(17)2)18-11-25(3,4)12-19(30)22(18)21/h6-10,21H,5,11-12,27H2,1-4H3/t21-/m0/s1
• InChIKey: DOYXPGHKLWYWAT-NRFANRHFSA-N
• XLogP: 6.02
• TPSA: 113.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.64
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 (4S)-2-amino-4-(3-ethylsulfanylthiophen-2-yl)-7,7-dimethyl-1-(2-methyl-5-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The IUPAC name of (4S)-2-amino-4-(3-ethylsulfanylthiophen-2-yl)-7,7-dimethyl-1-(2-methyl-5-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 92848928) is (4S)-2-amino-4-(3-ethylsulfanylthiophen-2-yl)-7,7-dimethyl-1-(2-methyl-5-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

What is the SMILES notation for (4S)-2-amino-4-(3-ethylsulfanylthiophen-2-yl)-7,7-dimethyl-1-(2-methyl-5-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The canonical SMILES for (4S)-2-amino-4-(3-ethylsulfanylthiophen-2-yl)-7,7-dimethyl-1-(2-methyl-5-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is CCSc1ccsc1[C@H]1C(C#N)=C(N)N(c2cc([N+](=O)[O-])ccc2C)C2=C1C(=O)CC(C)(C)C2.

What is the InChIKey of (4S)-2-amino-4-(3-ethylsulfanylthiophen-2-yl)-7,7-dimethyl-1-(2-methyl-5-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The InChIKey is DOYXPGHKLWYWAT-NRFANRHFSA-N. The full InChI is InChI=1S/C25H26N4O3S2/c1-5-33-20-8-9-34-23(20)21-16(13-26)24(27)28(17-10-15(29(31)32)7-6-14(17)2)18-11-25(3,4)12-19(30)22(18)21/h6-10,21H,5,11-12,27H2,1-4H3/t21-/m0/s1.

What are the key properties of (4S)-2-amino-4-(3-ethylsulfanylthiophen-2-yl)-7,7-dimethyl-1-(2-methyl-5-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

(4S)-2-amino-4-(3-ethylsulfanylthiophen-2-yl)-7,7-dimethyl-1-(2-methyl-5-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 494.64 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-amino-4-(3-ethylsulfanylthiophen-2-yl)-7,7-dimethyl-1-(2-methyl-5-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 92848928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).