(4S)-1-(4-methyl-2-nitrophenyl)-5-oxo-2-pyrrol-1-yl-4-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C25H20N4O3S — CID 25287471

About (4S)-1-(4-methyl-2-nitrophenyl)-5-oxo-2-pyrrol-1-yl-4-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile

(4S)-1-(4-methyl-2-nitrophenyl)-5-oxo-2-pyrrol-1-yl-4-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 25287471) has the molecular formula C25H20N4O3S and a molecular weight of 456.53 g/mol. Its IUPAC name is (4S)-1-(4-methyl-2-nitrophenyl)-5-oxo-2-pyrrol-1-yl-4-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: (4S)-1-(4-methyl-2-nitrophenyl)-5-oxo-2-pyrrol-1-yl-4-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• PubChem CID: 25287471
• Molecular Formula: C25H20N4O3S
• Molecular Weight: 456.53 g/mol
• Exact Mass: 456.13
• IUPAC Name: (4S)-1-(4-methyl-2-nitrophenyl)-5-oxo-2-pyrrol-1-yl-4-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• SMILES: Cc1ccc(N2C3=C(C(=O)CCC3)[C@@H](c3cccs3)C(C#N)=C2n2cccc2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C25H20N4O3S/c1-16-9-10-18(20(14-16)29(31)32)28-19-6-4-7-21(30)24(19)23(22-8-5-13-33-22)17(15-26)25(28)27-11-2-3-12-27/h2-3,5,8-14,23H,4,6-7H2,1H3/t23-/m1/s1
• InChIKey: ZKKXABFLNZRQHU-HSZRJFAPSA-N
• XLogP: 5.77
• TPSA: 92.17 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.53
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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)-1-(4-methyl-2-nitrophenyl)-5-oxo-2-pyrrol-1-yl-4-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The IUPAC name of (4S)-1-(4-methyl-2-nitrophenyl)-5-oxo-2-pyrrol-1-yl-4-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 25287471) is (4S)-1-(4-methyl-2-nitrophenyl)-5-oxo-2-pyrrol-1-yl-4-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

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

The canonical SMILES for (4S)-1-(4-methyl-2-nitrophenyl)-5-oxo-2-pyrrol-1-yl-4-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1ccc(N2C3=C(C(=O)CCC3)[C@@H](c3cccs3)C(C#N)=C2n2cccc2)c([N+](=O)[O-])c1.

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

The InChIKey is ZKKXABFLNZRQHU-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H20N4O3S/c1-16-9-10-18(20(14-16)29(31)32)28-19-6-4-7-21(30)24(19)23(22-8-5-13-33-22)17(15-26)25(28)27-11-2-3-12-27/h2-3,5,8-14,23H,4,6-7H2,1H3/t23-/m1/s1.

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

(4S)-1-(4-methyl-2-nitrophenyl)-5-oxo-2-pyrrol-1-yl-4-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 456.53 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1-(4-methyl-2-nitrophenyl)-5-oxo-2-pyrrol-1-yl-4-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 25287471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).