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

C22H20N4O3S2 — CID 92848947

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

(4R)-2-amino-4-(3-ethylsulfanylthiophen-2-yl)-1-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 92848947) has the molecular formula C22H20N4O3S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is (4R)-2-amino-4-(3-ethylsulfanylthiophen-2-yl)-1-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: (4R)-2-amino-4-(3-ethylsulfanylthiophen-2-yl)-1-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• PubChem CID: 92848947
• Molecular Formula: C22H20N4O3S2
• Molecular Weight: 452.56 g/mol
• Exact Mass: 452.10
• IUPAC Name: (4R)-2-amino-4-(3-ethylsulfanylthiophen-2-yl)-1-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• SMILES: CCSc1ccsc1[C@@H]1C(C#N)=C(N)N(c2ccc([N+](=O)[O-])cc2)C2=C1C(=O)CCC2
• InChI: InChI=1S/C22H20N4O3S2/c1-2-30-18-10-11-31-21(18)19-15(12-23)22(24)25(16-4-3-5-17(27)20(16)19)13-6-8-14(9-7-13)26(28)29/h6-11,19H,2-5,24H2,1H3/t19-/m1/s1
• InChIKey: KDZRDJGZYZAOAS-LJQANCHMSA-N
• XLogP: 5.07
• TPSA: 113.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.56
LogP ≤ 5	5.07
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 (4R)-2-amino-4-(3-ethylsulfanylthiophen-2-yl)-1-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The IUPAC name of (4R)-2-amino-4-(3-ethylsulfanylthiophen-2-yl)-1-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 92848947) is (4R)-2-amino-4-(3-ethylsulfanylthiophen-2-yl)-1-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

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

The canonical SMILES for (4R)-2-amino-4-(3-ethylsulfanylthiophen-2-yl)-1-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is CCSc1ccsc1[C@@H]1C(C#N)=C(N)N(c2ccc([N+](=O)[O-])cc2)C2=C1C(=O)CCC2.

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

The InChIKey is KDZRDJGZYZAOAS-LJQANCHMSA-N. The full InChI is InChI=1S/C22H20N4O3S2/c1-2-30-18-10-11-31-21(18)19-15(12-23)22(24)25(16-4-3-5-17(27)20(16)19)13-6-8-14(9-7-13)26(28)29/h6-11,19H,2-5,24H2,1H3/t19-/m1/s1.

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

(4R)-2-amino-4-(3-ethylsulfanylthiophen-2-yl)-1-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 452.56 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-2-amino-4-(3-ethylsulfanylthiophen-2-yl)-1-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 92848947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).