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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Related Compounds

2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-8-(pyrazin-2-ylamino)-6H-phenanthridin-3-yl]acetic acid
CID 144931460
2-[9-(dimethylaminosulfanylamino)-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid
CID 144931409
2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol;propane
CID 144932178
2-[8-[2-(dimethylcarbamoyl)phenyl]-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol
CID 144932264
2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-[(1-quinazolin-4-ylpiperidine-4-carbonyl)amino]-6H-phenanthridin-3-yl]acetic acid
CID 144932053
2-methoxy-2-methylpropane;2-[2,6,9-trimethyl-8-(4-methylphenyl)-5-methylsulfanyl-4H-thieno[2,3-c]quinolin-7-yl]acetic acid
CID 144932402
2-[7,10-dimethyl-9-(4-methylphenyl)-6-methylsulfanyl-4-(trifluoromethyl)-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid;2-methylpropan-2-ol
CID 144676448
2-[5-(4-chlorophenyl)-2,7,11-trimethyl-9-methylsulfanyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
CID 134407601
2-[5-(4-chlorophenyl)-2,7-dimethyl-9-(pyridin-4-ylmethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
CID 134407303
N-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-3-(2-oxoethyl)-6H-phenanthridin-9-yl]-2-(4-methylpiperazin-1-yl)benzamide;methanol;2-methylpropan-2-ol
CID 144931970
2-[2-[(4-chlorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid
CID 134332510
2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-(spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)-6H-phenanthridin-3-yl]acetic acid
CID 144931741

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).