(4S)-2-amino-1-(2-chloro-5-nitrophenyl)-4-(2-ethylsulfanylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C22H19ClN4O3S2 — CID 92848906

About (4S)-2-amino-1-(2-chloro-5-nitrophenyl)-4-(2-ethylsulfanylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

(4S)-2-amino-1-(2-chloro-5-nitrophenyl)-4-(2-ethylsulfanylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 92848906) has the molecular formula C22H19ClN4O3S2 and a molecular weight of 487.01 g/mol. Its IUPAC name is (4S)-2-amino-1-(2-chloro-5-nitrophenyl)-4-(2-ethylsulfanylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: (4S)-2-amino-1-(2-chloro-5-nitrophenyl)-4-(2-ethylsulfanylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• PubChem CID: 92848906
• Molecular Formula: C22H19ClN4O3S2
• Molecular Weight: 487.01 g/mol
• Exact Mass: 486.06
• IUPAC Name: (4S)-2-amino-1-(2-chloro-5-nitrophenyl)-4-(2-ethylsulfanylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• SMILES: CCSc1sccc1[C@H]1C(C#N)=C(N)N(c2cc([N+](=O)[O-])ccc2Cl)C2=C1C(=O)CCC2
• InChI: InChI=1S/C22H19ClN4O3S2/c1-2-31-22-13(8-9-32-22)19-14(11-24)21(25)26(16-4-3-5-18(28)20(16)19)17-10-12(27(29)30)6-7-15(17)23/h6-10,19H,2-5,25H2,1H3/t19-/m0/s1
• InChIKey: WCSQCEKDCOAAOE-IBGZPJMESA-N
• XLogP: 5.73
• TPSA: 113.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.01
LogP ≤ 5	5.73
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-1-(2-chloro-5-nitrophenyl)-4-(2-ethylsulfanylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The IUPAC name of (4S)-2-amino-1-(2-chloro-5-nitrophenyl)-4-(2-ethylsulfanylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 92848906) is (4S)-2-amino-1-(2-chloro-5-nitrophenyl)-4-(2-ethylsulfanylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

What is the SMILES notation for (4S)-2-amino-1-(2-chloro-5-nitrophenyl)-4-(2-ethylsulfanylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The canonical SMILES for (4S)-2-amino-1-(2-chloro-5-nitrophenyl)-4-(2-ethylsulfanylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is CCSc1sccc1[C@H]1C(C#N)=C(N)N(c2cc([N+](=O)[O-])ccc2Cl)C2=C1C(=O)CCC2.

What is the InChIKey of (4S)-2-amino-1-(2-chloro-5-nitrophenyl)-4-(2-ethylsulfanylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The InChIKey is WCSQCEKDCOAAOE-IBGZPJMESA-N. The full InChI is InChI=1S/C22H19ClN4O3S2/c1-2-31-22-13(8-9-32-22)19-14(11-24)21(25)26(16-4-3-5-18(28)20(16)19)17-10-12(27(29)30)6-7-15(17)23/h6-10,19H,2-5,25H2,1H3/t19-/m0/s1.

What are the key properties of (4S)-2-amino-1-(2-chloro-5-nitrophenyl)-4-(2-ethylsulfanylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

(4S)-2-amino-1-(2-chloro-5-nitrophenyl)-4-(2-ethylsulfanylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 487.01 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-amino-1-(2-chloro-5-nitrophenyl)-4-(2-ethylsulfanylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 92848906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).