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

C28H25ClN4O3S — CID 144931593

IUPAC2-[2-(4-chlorophenyl)-8-(1H-imidazole-2-carbonylamino)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid
SMILESCSN1Cc2cc(NC(=O)c3ncc[nH]3)ccc2-c2c(C)c(-c3ccc(Cl)cc3)c(CC(=O)O)c(C)c21
InChIInChI=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)
InChIKeyQRURHZDNOFJTCS-UHFFFAOYSA-N
MW533.05 g/mol
LogP6.49
Rot. Bonds6

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 Name2-[2-(4-chlorophenyl)-8-(1H-imidazole-2-carbonylamino)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid
PubChem CID144931593
Molecular FormulaC28H25ClN4O3S
Molecular Weight533.05 g/mol
Exact Mass532.13
IUPAC Name2-[2-(4-chlorophenyl)-8-(1H-imidazole-2-carbonylamino)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid
SMILESCSN1Cc2cc(NC(=O)c3ncc[nH]3)ccc2-c2c(C)c(-c3ccc(Cl)cc3)c(CC(=O)O)c(C)c21
InChIInChI=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)
InChIKeyQRURHZDNOFJTCS-UHFFFAOYSA-N
XLogP6.49
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.05
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).