methyl 4-[[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]methyl]benzoate

C20H17ClN2O4S — CID 24980591

IUPACmethyl 4-[[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)CNC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C20H17ClN2O4S/c1-27-20(26)13-8-6-12(7-9-13)10-22-16(24)11-23-19(25)18-17(21)14-4-2-3-5-15(14)28-18/h2-9H,10-11H2,1H3,(H,22,24)(H,23,25)
InChIKeyCMSLYSMOPMIJMG-UHFFFAOYSA-N
MW416.89 g/mol
LogP3.39
Rot. Bonds6

About methyl 4-[[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]methyl]benzoate

methyl 4-[[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]methyl]benzoate (PubChem CID 24980591) has the molecular formula C20H17ClN2O4S and a molecular weight of 416.89 g/mol. Its IUPAC name is methyl 4-[[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]methyl]benzoate
PubChem CID24980591
Molecular FormulaC20H17ClN2O4S
Molecular Weight416.89 g/mol
Exact Mass416.06
IUPAC Namemethyl 4-[[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)CNC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C20H17ClN2O4S/c1-27-20(26)13-8-6-12(7-9-13)10-22-16(24)11-23-19(25)18-17(21)14-4-2-3-5-15(14)28-18/h2-9H,10-11H2,1H3,(H,22,24)(H,23,25)
InChIKeyCMSLYSMOPMIJMG-UHFFFAOYSA-N
XLogP3.39
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.89
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]methyl]benzoate with MolForge

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Related Compounds

4-[2-(Cyclohexylamino)-2-oxo-1-[(1-oxo-2-thiophen-2-ylethyl)-(phenylmethyl)amino]ethyl]benzoic acid methyl ester
CID 3191162
Methyl 4-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]benzoate
CID 40724038
3-chloro-N-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 17428499
methyl 4-[(1S)-1-({[2,5-dichloro-4-(3-chlorobenzyl)-3-thienyl]carbonyl}amino)ethyl]benzoate
CID 24952579
4-{Cyclohexylcarbamoyl-[phenethyl-(2-thiophen-2-yl-acetyl)-amino]-methyl}-benzoic acid methyl ester
CID 3191168
4-{Cyclohexylcarbamoyl-[cyclopropyl-(2-thiophen-2-yl-acetyl)-amino]-methyl}-benzoic acid methyl ester
CID 3191172
Methyl 2-[2-[(3-chloranyl-1-benzothiophen-2-yl)carbonylamino]ethanoylamino]-3-phenyl-propanoate
CID 16284392
(2-Methylphenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 16577291
Benzyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 16496647
1-Phenylethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 25163591
Methyl 4-[(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)methyl]benzoate
CID 2344203
[2-[Benzyl(methyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2352390

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]methyl]benzoate (CID 24980591) is methyl 4-[[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)CNC(=O)c2sc3ccccc3c2Cl)cc1.
What is the InChIKey of methyl 4-[[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]methyl]benzoate?
The InChIKey is CMSLYSMOPMIJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O4S/c1-27-20(26)13-8-6-12(7-9-13)10-22-16(24)11-23-19(25)18-17(21)14-4-2-3-5-15(14)28-18/h2-9H,10-11H2,1H3,(H,22,24)(H,23,25).
What are the key properties of methyl 4-[[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]methyl]benzoate?
methyl 4-[[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]methyl]benzoate has a molecular weight of 416.89 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]methyl]benzoate is sourced from PubChem (CID 24980591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).