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

C19H15ClN2O4S — CID 40724038

IUPACmethyl 4-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CNC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C19H15ClN2O4S/c1-26-19(25)11-6-8-12(9-7-11)22-15(23)10-21-18(24)17-16(20)13-4-2-3-5-14(13)27-17/h2-9H,10H2,1H3,(H,21,24)(H,22,23)
InChIKeyTVTQYXHTLMQSIS-UHFFFAOYSA-N
MW402.86 g/mol
LogP3.71
Rot. Bonds5

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

methyl 4-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]benzoate (PubChem CID 40724038) has the molecular formula C19H15ClN2O4S and a molecular weight of 402.86 g/mol. Its IUPAC name is methyl 4-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]benzoate
PubChem CID40724038
Molecular FormulaC19H15ClN2O4S
Molecular Weight402.86 g/mol
Exact Mass402.04
IUPAC Namemethyl 4-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CNC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C19H15ClN2O4S/c1-26-19(25)11-6-8-12(9-7-11)22-15(23)10-21-18(24)17-16(20)13-4-2-3-5-14(13)27-17/h2-9H,10H2,1H3,(H,21,24)(H,22,23)
InChIKeyTVTQYXHTLMQSIS-UHFFFAOYSA-N
XLogP3.71
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]benzoate (CID 40724038) is methyl 4-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CNC(=O)c2sc3ccccc3c2Cl)cc1.
What is the InChIKey of methyl 4-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]benzoate?
The InChIKey is TVTQYXHTLMQSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O4S/c1-26-19(25)11-6-8-12(9-7-11)22-15(23)10-21-18(24)17-16(20)13-4-2-3-5-14(13)27-17/h2-9H,10H2,1H3,(H,21,24)(H,22,23).
What are the key properties of methyl 4-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]benzoate?
methyl 4-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]benzoate has a molecular weight of 402.86 g/mol, XLogP of 3.71, 5 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]benzoate is sourced from PubChem (CID 40724038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).