N-[3-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide

C31H30N2O6S — CID 18902911

IUPACN-[3-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(OC)c(NC(=O)C(Sc2cccc(NC(=O)c3ccc(OC)c(OC)c3)c2)c2ccccc2)c1
InChIInChI=1S/C31H30N2O6S/c1-36-23-14-16-26(37-2)25(19-23)33-31(35)29(20-9-6-5-7-10-20)40-24-12-8-11-22(18-24)32-30(34)21-13-15-27(38-3)28(17-21)39-4/h5-19,29H,1-4H3,(H,32,34)(H,33,35)
InChIKeyATJLSKHIKCISGU-UHFFFAOYSA-N
MW558.66 g/mol
LogP6.45
Rot. Bonds11

About N-[3-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide

N-[3-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide (PubChem CID 18902911) has the molecular formula C31H30N2O6S and a molecular weight of 558.66 g/mol. Its IUPAC name is N-[3-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[3-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
PubChem CID18902911
Molecular FormulaC31H30N2O6S
Molecular Weight558.66 g/mol
Exact Mass558.18
IUPAC NameN-[3-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(OC)c(NC(=O)C(Sc2cccc(NC(=O)c3ccc(OC)c(OC)c3)c2)c2ccccc2)c1
InChIInChI=1S/C31H30N2O6S/c1-36-23-14-16-26(37-2)25(19-23)33-31(35)29(20-9-6-5-7-10-20)40-24-12-8-11-22(18-24)32-30(34)21-13-15-27(38-3)28(17-21)39-4/h5-19,29H,1-4H3,(H,32,34)(H,33,35)
InChIKeyATJLSKHIKCISGU-UHFFFAOYSA-N
XLogP6.45
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.66
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3,4-dimethoxy-N-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18902914
N-[3-[2-(2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902918
N-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902925
N-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902889
N-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906942
3,4-dimethoxy-N-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]benzamide
CID 18902904
N-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
CID 18903796
4-methoxy-N-[3-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18903762
3-chloro-N-[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 21168508
2-(3-aminophenyl)sulfanyl-N-(2,5-dimethoxyphenyl)-2-phenylacetamide
CID 18894417
2-[[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide
CID 18903515
2-(3-acetamidophenyl)sulfanyl-N-(2,4-dimethoxyphenyl)-2-phenylacetamide
CID 18901182

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[3-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide (CID 18902911) is N-[3-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[3-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[3-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide is COc1ccc(OC)c(NC(=O)C(Sc2cccc(NC(=O)c3ccc(OC)c(OC)c3)c2)c2ccccc2)c1.
What is the InChIKey of N-[3-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide?
The InChIKey is ATJLSKHIKCISGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O6S/c1-36-23-14-16-26(37-2)25(19-23)33-31(35)29(20-9-6-5-7-10-20)40-24-12-8-11-22(18-24)32-30(34)21-13-15-27(38-3)28(17-21)39-4/h5-19,29H,1-4H3,(H,32,34)(H,33,35).
What are the key properties of N-[3-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide?
N-[3-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide has a molecular weight of 558.66 g/mol, XLogP of 6.45, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 18902911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).