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

C20H17ClN2O4S — CID 9228140

IUPACethyl 3-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CNC(=O)c2sc3ccccc3c2Cl)c1
InChIInChI=1S/C20H17ClN2O4S/c1-2-27-20(26)12-6-5-7-13(10-12)23-16(24)11-22-19(25)18-17(21)14-8-3-4-9-15(14)28-18/h3-10H,2,11H2,1H3,(H,22,25)(H,23,24)
InChIKeyRUSRBMKNNQTGRF-UHFFFAOYSA-N
MW416.89 g/mol
LogP4.10
Rot. Bonds6

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

ethyl 3-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]benzoate (PubChem CID 9228140) has the molecular formula C20H17ClN2O4S and a molecular weight of 416.89 g/mol. Its IUPAC name is ethyl 3-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]benzoate
PubChem CID9228140
Molecular FormulaC20H17ClN2O4S
Molecular Weight416.89 g/mol
Exact Mass416.06
IUPAC Nameethyl 3-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CNC(=O)c2sc3ccccc3c2Cl)c1
InChIInChI=1S/C20H17ClN2O4S/c1-2-27-20(26)12-6-5-7-13(10-12)23-16(24)11-22-19(25)18-17(21)14-8-3-4-9-15(14)28-18/h3-10H,2,11H2,1H3,(H,22,25)(H,23,24)
InChIKeyRUSRBMKNNQTGRF-UHFFFAOYSA-N
XLogP4.10
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 ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 2166794
[2-(3-bromoanilino)-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 40778492
N-(3-acetylphenyl)-3-chloro-1-benzothiophene-2-carboxamide
CID 681064
N-[2-(4-carbamoyl-3-chloroanilino)-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 55641429
ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
CID 3378109
3-chloro-N-[3-(2-methoxyethylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 17218930
ethyl 2-[3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]phenoxy]acetate
CID 39269573
methyl 3-[(3-chloro-5-methoxy-1-benzothiophene-2-carbonyl)amino]benzoate
CID 19225608
3-chloro-N-(3-methylphenyl)-1-benzothiophene-2-carboxamide
CID 607033
3-chloro-N-[2-(2-methoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 3937071
3-chloro-N-[2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 17478422
3-chloro-N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 9215516

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]benzoate (CID 9228140) is ethyl 3-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)CNC(=O)c2sc3ccccc3c2Cl)c1.
What is the InChIKey of ethyl 3-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]benzoate?
The InChIKey is RUSRBMKNNQTGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O4S/c1-2-27-20(26)12-6-5-7-13(10-12)23-16(24)11-22-19(25)18-17(21)14-8-3-4-9-15(14)28-18/h3-10H,2,11H2,1H3,(H,22,25)(H,23,24).
What are the key properties of ethyl 3-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]benzoate?
ethyl 3-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]benzoate has a molecular weight of 416.89 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]benzoate is sourced from PubChem (CID 9228140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).