methyl 2-[[2-[4-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate

C25H24N2O6S — CID 23097910

IUPACmethyl 2-[[2-[4-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1ccc(NC(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C25H24N2O6S/c1-31-21-13-8-16(14-22(21)32-2)24(29)26-17-9-11-18(12-10-17)34-15-23(28)27-20-7-5-4-6-19(20)25(30)33-3/h4-14H,15H2,1-3H3,(H,26,29)(H,27,28)
InChIKeyIGTAXNZVXQZLPO-UHFFFAOYSA-N
MW480.54 g/mol
LogP4.47
Rot. Bonds9

About methyl 2-[[2-[4-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate

methyl 2-[[2-[4-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate (PubChem CID 23097910) has the molecular formula C25H24N2O6S and a molecular weight of 480.54 g/mol. Its IUPAC name is methyl 2-[[2-[4-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate
PubChem CID23097910
Molecular FormulaC25H24N2O6S
Molecular Weight480.54 g/mol
Exact Mass480.14
IUPAC Namemethyl 2-[[2-[4-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1ccc(NC(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C25H24N2O6S/c1-31-21-13-8-16(14-22(21)32-2)24(29)26-17-9-11-18(12-10-17)34-15-23(28)27-20-7-5-4-6-19(20)25(30)33-3/h4-14H,15H2,1-3H3,(H,26,29)(H,27,28)
InChIKeyIGTAXNZVXQZLPO-UHFFFAOYSA-N
XLogP4.47
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-[4-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate with MolForge

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Related Compounds

3,4-dimethoxy-N-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
CID 23099064
N-[4-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 23099178
methyl 2-[[2-[4-[(4-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate
CID 23096039
N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902730
3,4-dimethoxy-N-[4-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylphenyl]benzamide
CID 23098281
2-[[2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzamide
CID 22777221
N-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]-3,4-dimethoxybenzamide
CID 22782209
3,4-dimethoxy-N'-(2-phenylsulfanylacetyl)benzohydrazide
CID 3283240
N-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 22778312
N-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902740
methyl 2-[[2-[3-[(2-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate
CID 18906521
N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902751

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[4-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate (CID 23097910) is methyl 2-[[2-[4-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[4-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[4-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1ccc(NC(=O)c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of methyl 2-[[2-[4-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate?
The InChIKey is IGTAXNZVXQZLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O6S/c1-31-21-13-8-16(14-22(21)32-2)24(29)26-17-9-11-18(12-10-17)34-15-23(28)27-20-7-5-4-6-19(20)25(30)33-3/h4-14H,15H2,1-3H3,(H,26,29)(H,27,28).
What are the key properties of methyl 2-[[2-[4-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate?
methyl 2-[[2-[4-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate has a molecular weight of 480.54 g/mol, XLogP of 4.47, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 23097910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).