2-amino-4-[4-(benzimidazol-1-ylmethyl)thiophen-2-yl]-1-(2-chloro-3-pyridinyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

C29H25ClN6OS — CID 5298101

About 2-amino-4-[4-(benzimidazol-1-ylmethyl)thiophen-2-yl]-1-(2-chloro-3-pyridinyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

2-amino-4-[4-(benzimidazol-1-ylmethyl)thiophen-2-yl]-1-(2-chloro-3-pyridinyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 5298101) has the molecular formula C29H25ClN6OS and a molecular weight of 541.08 g/mol. Its IUPAC name is 2-amino-4-[4-(benzimidazol-1-ylmethyl)thiophen-2-yl]-1-(2-chloro-3-pyridinyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[4-(benzimidazol-1-ylmethyl)thiophen-2-yl]-1-(2-chloro-3-pyridinyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• PubChem CID: 5298101
• Molecular Formula: C29H25ClN6OS
• Molecular Weight: 541.08 g/mol
• Exact Mass: 540.15
• IUPAC Name: 2-amino-4-[4-(benzimidazol-1-ylmethyl)thiophen-2-yl]-1-(2-chloro-3-pyridinyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• SMILES: CC1(C)CC(=O)C2=C(C1)N(c1cccnc1Cl)C(N)=C(C#N)C2c1cc(Cn2cnc3ccccc32)cs1
• InChI: InChI=1S/C29H25ClN6OS/c1-29(2)11-22-26(23(37)12-29)25(18(13-31)28(32)36(22)21-8-5-9-33-27(21)30)24-10-17(15-38-24)14-35-16-34-19-6-3-4-7-20(19)35/h3-10,15-16,25H,11-12,14,32H2,1-2H3
• InChIKey: MCXRVCZVLOOZQN-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 100.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.08
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-(benzimidazol-1-ylmethyl)thiophen-2-yl]-1-(2-chloro-3-pyridinyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The IUPAC name of 2-amino-4-[4-(benzimidazol-1-ylmethyl)thiophen-2-yl]-1-(2-chloro-3-pyridinyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 5298101) is 2-amino-4-[4-(benzimidazol-1-ylmethyl)thiophen-2-yl]-1-(2-chloro-3-pyridinyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[4-(benzimidazol-1-ylmethyl)thiophen-2-yl]-1-(2-chloro-3-pyridinyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The canonical SMILES for 2-amino-4-[4-(benzimidazol-1-ylmethyl)thiophen-2-yl]-1-(2-chloro-3-pyridinyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is CC1(C)CC(=O)C2=C(C1)N(c1cccnc1Cl)C(N)=C(C#N)C2c1cc(Cn2cnc3ccccc32)cs1.

What is the InChIKey of 2-amino-4-[4-(benzimidazol-1-ylmethyl)thiophen-2-yl]-1-(2-chloro-3-pyridinyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The InChIKey is MCXRVCZVLOOZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN6OS/c1-29(2)11-22-26(23(37)12-29)25(18(13-31)28(32)36(22)21-8-5-9-33-27(21)30)24-10-17(15-38-24)14-35-16-34-19-6-3-4-7-20(19)35/h3-10,15-16,25H,11-12,14,32H2,1-2H3.

What are the key properties of 2-amino-4-[4-(benzimidazol-1-ylmethyl)thiophen-2-yl]-1-(2-chloro-3-pyridinyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

2-amino-4-[4-(benzimidazol-1-ylmethyl)thiophen-2-yl]-1-(2-chloro-3-pyridinyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 541.08 g/mol, XLogP of 6.14, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-(benzimidazol-1-ylmethyl)thiophen-2-yl]-1-(2-chloro-3-pyridinyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 5298101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).