N-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide

C30H28N2O4S — CID 18906942

IUPACN-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
SMILESCOc1ccc(NC(=O)C(Sc2cccc(NC(=O)c3cccc(C)c3)c2)c2ccccc2)c(OC)c1
InChIInChI=1S/C30H28N2O4S/c1-20-9-7-12-22(17-20)29(33)31-23-13-8-14-25(18-23)37-28(21-10-5-4-6-11-21)30(34)32-26-16-15-24(35-2)19-27(26)36-3/h4-19,28H,1-3H3,(H,31,33)(H,32,34)
InChIKeyRZQOXCQTSDAZPI-UHFFFAOYSA-N
MW512.63 g/mol
LogP6.74
Rot. Bonds9

About N-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide

N-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide (PubChem CID 18906942) has the molecular formula C30H28N2O4S and a molecular weight of 512.63 g/mol. Its IUPAC name is N-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
PubChem CID18906942
Molecular FormulaC30H28N2O4S
Molecular Weight512.63 g/mol
Exact Mass512.18
IUPAC NameN-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
SMILESCOc1ccc(NC(=O)C(Sc2cccc(NC(=O)c3cccc(C)c3)c2)c2ccccc2)c(OC)c1
InChIInChI=1S/C30H28N2O4S/c1-20-9-7-12-22(17-20)29(33)31-23-13-8-14-25(18-23)37-28(21-10-5-4-6-11-21)30(34)32-26-16-15-24(35-2)19-27(26)36-3/h4-19,28H,1-3H3,(H,31,33)(H,32,34)
InChIKeyRZQOXCQTSDAZPI-UHFFFAOYSA-N
XLogP6.74
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.63
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-acetamidophenyl)sulfanyl-N-(2,4-dimethoxyphenyl)-2-phenylacetamide
CID 18901182
N-[3-[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 18903470
N-[3-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902911
N-[3-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 18903472
N-(2,4-dimethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide
CID 19317079
8-[[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18897522
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dimethoxyphenyl)-2-phenylacetamide
CID 19317367
4-methoxy-N-[3-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18903762
3,4-dimethoxy-N-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18902914
N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 18903460
N-[3-[2-(2-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906909
2-[[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide
CID 18903515

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide?
The IUPAC name of N-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide (CID 18906942) is N-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide.
What is the SMILES notation for N-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide?
The canonical SMILES for N-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide is COc1ccc(NC(=O)C(Sc2cccc(NC(=O)c3cccc(C)c3)c2)c2ccccc2)c(OC)c1.
What is the InChIKey of N-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide?
The InChIKey is RZQOXCQTSDAZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O4S/c1-20-9-7-12-22(17-20)29(33)31-23-13-8-14-25(18-23)37-28(21-10-5-4-6-11-21)30(34)32-26-16-15-24(35-2)19-27(26)36-3/h4-19,28H,1-3H3,(H,31,33)(H,32,34).
What are the key properties of N-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide?
N-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide has a molecular weight of 512.63 g/mol, XLogP of 6.74, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide is sourced from PubChem (CID 18906942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).