methyl 1,12-dimethyl-8-[(4-sulfanylphenyl)carbamoyl]benzo[c]phenanthrene-5-carboxylate

C29H23NO3S — CID 102292393

IUPACmethyl 1,12-dimethyl-8-[(4-sulfanylphenyl)carbamoyl]benzo[c]phenanthrene-5-carboxylate
SMILESCOC(=O)c1cc2cc(C(=O)Nc3ccc(S)cc3)c3cccc(C)c3c2c2c(C)cccc12
InChIInChI=1S/C29H23NO3S/c1-16-6-4-8-21-23(28(31)30-19-10-12-20(34)13-11-19)14-18-15-24(29(32)33-3)22-9-5-7-17(2)26(22)27(18)25(16)21/h4-15,34H,1-3H3,(H,30,31)
InChIKeyOJJFEUUZCJUHLD-UHFFFAOYSA-N
MW465.57 g/mol
LogP7.09
Rot. Bonds3

About methyl 1,12-dimethyl-8-[(4-sulfanylphenyl)carbamoyl]benzo[c]phenanthrene-5-carboxylate

methyl 1,12-dimethyl-8-[(4-sulfanylphenyl)carbamoyl]benzo[c]phenanthrene-5-carboxylate (PubChem CID 102292393) has the molecular formula C29H23NO3S and a molecular weight of 465.57 g/mol. Its IUPAC name is methyl 1,12-dimethyl-8-[(4-sulfanylphenyl)carbamoyl]benzo[c]phenanthrene-5-carboxylate.

Molecular Properties

Compound Namemethyl 1,12-dimethyl-8-[(4-sulfanylphenyl)carbamoyl]benzo[c]phenanthrene-5-carboxylate
PubChem CID102292393
Molecular FormulaC29H23NO3S
Molecular Weight465.57 g/mol
Exact Mass465.14
IUPAC Namemethyl 1,12-dimethyl-8-[(4-sulfanylphenyl)carbamoyl]benzo[c]phenanthrene-5-carboxylate
SMILESCOC(=O)c1cc2cc(C(=O)Nc3ccc(S)cc3)c3cccc(C)c3c2c2c(C)cccc12
InChIInChI=1S/C29H23NO3S/c1-16-6-4-8-21-23(28(31)30-19-10-12-20(34)13-11-19)14-18-15-24(29(32)33-3)22-9-5-7-17(2)26(22)27(18)25(16)21/h4-15,34H,1-3H3,(H,30,31)
InChIKeyOJJFEUUZCJUHLD-UHFFFAOYSA-N
XLogP7.09
TPSA55.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.57
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze methyl 1,12-dimethyl-8-[(4-sulfanylphenyl)carbamoyl]benzo[c]phenanthrene-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-N-(4-sulfanylphenyl)benzamide
CID 143459352
methyl 4-[(2-hydroxy-3-methylbenzoyl)amino]benzoate
CID 43422488
methyl 4-[(2-iodo-3-methylbenzoyl)amino]benzoate
CID 38886727
methyl 4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]benzoate
CID 1258829
methyl 2-chloro-4-[(2-methylbenzoyl)amino]benzoate
CID 142567433
methyl 6-azatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9,11-hexaene-2-carboxylate
CID 67852024
methyl 2-fluoro-5-[(6-methylpyridine-2-carbonyl)amino]benzoate
CID 32709892
methyl 2-[[4-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]carbamoyl]benzoate
CID 108742520
methyl 4-[(6-methylpyridine-2-carbonyl)amino]benzoate
CID 31703569
N-(4-iodophenyl)-2-methyl-5-sulfanylbenzamide
CID 107022114
8-fluoro-2-methyl-N-phenylquinoline-4-carboxamide
CID 110489296
2-bromo-N-(4-methoxyphenyl)-5-sulfanylbenzamide
CID 107019316

Frequently Asked Questions

What is the IUPAC name of methyl 1,12-dimethyl-8-[(4-sulfanylphenyl)carbamoyl]benzo[c]phenanthrene-5-carboxylate?
The IUPAC name of methyl 1,12-dimethyl-8-[(4-sulfanylphenyl)carbamoyl]benzo[c]phenanthrene-5-carboxylate (CID 102292393) is methyl 1,12-dimethyl-8-[(4-sulfanylphenyl)carbamoyl]benzo[c]phenanthrene-5-carboxylate.
What is the SMILES notation for methyl 1,12-dimethyl-8-[(4-sulfanylphenyl)carbamoyl]benzo[c]phenanthrene-5-carboxylate?
The canonical SMILES for methyl 1,12-dimethyl-8-[(4-sulfanylphenyl)carbamoyl]benzo[c]phenanthrene-5-carboxylate is COC(=O)c1cc2cc(C(=O)Nc3ccc(S)cc3)c3cccc(C)c3c2c2c(C)cccc12.
What is the InChIKey of methyl 1,12-dimethyl-8-[(4-sulfanylphenyl)carbamoyl]benzo[c]phenanthrene-5-carboxylate?
The InChIKey is OJJFEUUZCJUHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23NO3S/c1-16-6-4-8-21-23(28(31)30-19-10-12-20(34)13-11-19)14-18-15-24(29(32)33-3)22-9-5-7-17(2)26(22)27(18)25(16)21/h4-15,34H,1-3H3,(H,30,31).
What are the key properties of methyl 1,12-dimethyl-8-[(4-sulfanylphenyl)carbamoyl]benzo[c]phenanthrene-5-carboxylate?
methyl 1,12-dimethyl-8-[(4-sulfanylphenyl)carbamoyl]benzo[c]phenanthrene-5-carboxylate has a molecular weight of 465.57 g/mol, XLogP of 7.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,12-dimethyl-8-[(4-sulfanylphenyl)carbamoyl]benzo[c]phenanthrene-5-carboxylate is sourced from PubChem (CID 102292393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).