ethyl 4-[2-[4-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoate

C27H28N2O6S — CID 23100860

IUPACethyl 4-[2-[4-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(C)Sc2ccc(NC(=O)c3c(OC)cccc3OC)cc2)cc1
InChIInChI=1S/C27H28N2O6S/c1-5-35-27(32)18-9-11-19(12-10-18)28-25(30)17(2)36-21-15-13-20(14-16-21)29-26(31)24-22(33-3)7-6-8-23(24)34-4/h6-17H,5H2,1-4H3,(H,28,30)(H,29,31)
InChIKeyYXIOGYISBBIXCJ-UHFFFAOYSA-N
MW508.60 g/mol
LogP5.25
Rot. Bonds10

About ethyl 4-[2-[4-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoate

ethyl 4-[2-[4-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoate (PubChem CID 23100860) has the molecular formula C27H28N2O6S and a molecular weight of 508.60 g/mol. Its IUPAC name is ethyl 4-[2-[4-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[4-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoate
PubChem CID23100860
Molecular FormulaC27H28N2O6S
Molecular Weight508.60 g/mol
Exact Mass508.17
IUPAC Nameethyl 4-[2-[4-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(C)Sc2ccc(NC(=O)c3c(OC)cccc3OC)cc2)cc1
InChIInChI=1S/C27H28N2O6S/c1-5-35-27(32)18-9-11-19(12-10-18)28-25(30)17(2)36-21-15-13-20(14-16-21)29-26(31)24-22(33-3)7-6-8-23(24)34-4/h6-17H,5H2,1-4H3,(H,28,30)(H,29,31)
InChIKeyYXIOGYISBBIXCJ-UHFFFAOYSA-N
XLogP5.25
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.60
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[2-[4-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoate with MolForge

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Related Compounds

N-[4-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 23099694
ethyl 4-[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
CID 22186645
N-[4-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 23100585
ethyl 3-[2-(3,4-dimethoxyphenyl)sulfanylpropanoylamino]benzoate
CID 46769416
N-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 18907863
N-[4-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 23100138
ethyl 4-[[(2S)-2-(2-methoxyphenoxy)propanoyl]amino]benzoate
CID 42082114
ethyl 4-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylpropanoylamino]benzoate
CID 18907297
6-[[4-[1-(4-ethoxycarbonylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 22785642
8-[[3-[1-(4-ethoxycarbonylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18897301
N-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 23095968
N-[4-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 21168839

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoate?
The IUPAC name of ethyl 4-[2-[4-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoate (CID 23100860) is ethyl 4-[2-[4-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[2-[4-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoate?
The canonical SMILES for ethyl 4-[2-[4-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)C(C)Sc2ccc(NC(=O)c3c(OC)cccc3OC)cc2)cc1.
What is the InChIKey of ethyl 4-[2-[4-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoate?
The InChIKey is YXIOGYISBBIXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O6S/c1-5-35-27(32)18-9-11-19(12-10-18)28-25(30)17(2)36-21-15-13-20(14-16-21)29-26(31)24-22(33-3)7-6-8-23(24)34-4/h6-17H,5H2,1-4H3,(H,28,30)(H,29,31).
What are the key properties of ethyl 4-[2-[4-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoate?
ethyl 4-[2-[4-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoate has a molecular weight of 508.60 g/mol, XLogP of 5.25, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[4-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoate is sourced from PubChem (CID 23100860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).