2-[2-(4-chlorophenyl)-8-(1H-imidazole-2-carbonylamino)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid

C₂₈H₂₅ClN₄O₃S — CID 144931593

About 2-[2-(4-chlorophenyl)-8-(1H-imidazole-2-carbonylamino)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid

2-[2-(4-chlorophenyl)-8-(1H-imidazole-2-carbonylamino)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid (PubChem CID 144931593) has the molecular formula C₂₈H₂₅ClN₄O₃S and a molecular weight of 533.05 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-8-(1H-imidazole-2-carbonylamino)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-(4-chlorophenyl)-8-(1H-imidazole-2-carbonylamino)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid
• PubChem CID: 144931593
• Molecular Formula: C₂₈H₂₅ClN₄O₃S
• Molecular Weight: 533.05 g/mol
• Exact Mass: 532.13
• IUPAC Name: 2-[2-(4-chlorophenyl)-8-(1H-imidazole-2-carbonylamino)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid
• SMILES: CSN1Cc2cc(NC(=O)c3ncc[nH]3)ccc2-c2c(C)c(-c3ccc(Cl)cc3)c(CC(=O)O)c(C)c21
• InChI: InChI=1S/C28H25ClN4O3S/c1-15-22(13-23(34)35)24(17-4-6-19(29)7-5-17)16(2)25-21-9-8-20(32-28(36)27-30-10-11-31-27)12-18(21)14-33(37-3)26(15)25/h4-12H,13-14H2,1-3H3,(H,30,31)(H,32,36)(H,34,35)
• InChIKey: QRURHZDNOFJTCS-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 98.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.05
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-8-(1H-imidazole-2-carbonylamino)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid?

The IUPAC name of 2-[2-(4-chlorophenyl)-8-(1H-imidazole-2-carbonylamino)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid (CID 144931593) is 2-[2-(4-chlorophenyl)-8-(1H-imidazole-2-carbonylamino)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid.

What is the SMILES notation for 2-[2-(4-chlorophenyl)-8-(1H-imidazole-2-carbonylamino)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid?

The canonical SMILES for 2-[2-(4-chlorophenyl)-8-(1H-imidazole-2-carbonylamino)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid is CSN1Cc2cc(NC(=O)c3ncc[nH]3)ccc2-c2c(C)c(-c3ccc(Cl)cc3)c(CC(=O)O)c(C)c21.

What is the InChIKey of 2-[2-(4-chlorophenyl)-8-(1H-imidazole-2-carbonylamino)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid?

The InChIKey is QRURHZDNOFJTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN4O3S/c1-15-22(13-23(34)35)24(17-4-6-19(29)7-5-17)16(2)25-21-9-8-20(32-28(36)27-30-10-11-31-27)12-18(21)14-33(37-3)26(15)25/h4-12H,13-14H2,1-3H3,(H,30,31)(H,32,36)(H,34,35).

What are the key properties of 2-[2-(4-chlorophenyl)-8-(1H-imidazole-2-carbonylamino)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid?

2-[2-(4-chlorophenyl)-8-(1H-imidazole-2-carbonylamino)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid has a molecular weight of 533.05 g/mol, XLogP of 6.49, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-chlorophenyl)-8-(1H-imidazole-2-carbonylamino)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid is sourced from PubChem (CID 144931593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 144931593 — identifiers, structure, computed properties (public domain)

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