N-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide

C30H28N2O4S — CID 18903501

IUPACN-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
SMILESCCOc1ccc(NC(=O)C(Sc2cccc(NC(=O)c3cccc(OC)c3)c2)c2ccccc2)cc1
InChIInChI=1S/C30H28N2O4S/c1-3-36-25-17-15-23(16-18-25)31-30(34)28(21-9-5-4-6-10-21)37-27-14-8-12-24(20-27)32-29(33)22-11-7-13-26(19-22)35-2/h4-20,28H,3H2,1-2H3,(H,31,34)(H,32,33)
InChIKeyGRBXCCRRSTUVSO-UHFFFAOYSA-N
MW512.63 g/mol
LogP6.82
Rot. Bonds10

About N-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide

N-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide (PubChem CID 18903501) has the molecular formula C30H28N2O4S and a molecular weight of 512.63 g/mol. Its IUPAC name is N-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
PubChem CID18903501
Molecular FormulaC30H28N2O4S
Molecular Weight512.63 g/mol
Exact Mass512.18
IUPAC NameN-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
SMILESCCOc1ccc(NC(=O)C(Sc2cccc(NC(=O)c3cccc(OC)c3)c2)c2ccccc2)cc1
InChIInChI=1S/C30H28N2O4S/c1-3-36-25-17-15-23(16-18-25)31-30(34)28(21-9-5-4-6-10-21)37-27-14-8-12-24(20-27)32-29(33)22-11-7-13-26(19-22)35-2/h4-20,28H,3H2,1-2H3,(H,31,34)(H,32,33)
InChIKeyGRBXCCRRSTUVSO-UHFFFAOYSA-N
XLogP6.82
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.63
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902925
N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 18903454
3-methoxy-N-[3-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18903484
N-[3-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 18903472
N-(4-ethoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316518
N-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
CID 23099727
4-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 18903794
3-chloro-N-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 21167187
N-[(E)-1-(4-ethoxyphenyl)-3-[3-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19310172
N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 21168810
N-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 21169445
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-ethoxyphenyl)-2-phenylacetamide
CID 19317382

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide?
The IUPAC name of N-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide (CID 18903501) is N-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide.
What is the SMILES notation for N-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide?
The canonical SMILES for N-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide is CCOc1ccc(NC(=O)C(Sc2cccc(NC(=O)c3cccc(OC)c3)c2)c2ccccc2)cc1.
What is the InChIKey of N-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide?
The InChIKey is GRBXCCRRSTUVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O4S/c1-3-36-25-17-15-23(16-18-25)31-30(34)28(21-9-5-4-6-10-21)37-27-14-8-12-24(20-27)32-29(33)22-11-7-13-26(19-22)35-2/h4-20,28H,3H2,1-2H3,(H,31,34)(H,32,33).
What are the key properties of N-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide?
N-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide has a molecular weight of 512.63 g/mol, XLogP of 6.82, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide is sourced from PubChem (CID 18903501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).