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

C18H14ClNO3S — CID 2168018

IUPACethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C18H14ClNO3S/c1-2-23-18(22)11-7-3-5-9-13(11)20-17(21)16-15(19)12-8-4-6-10-14(12)24-16/h3-10H,2H2,1H3,(H,20,21)
InChIKeyJNGBONHRTUCXSH-UHFFFAOYSA-N
MW359.83 g/mol
LogP4.98
Rot. Bonds4

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

ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoate (PubChem CID 2168018) has the molecular formula C18H14ClNO3S and a molecular weight of 359.83 g/mol. Its IUPAC name is ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoate
PubChem CID2168018
Molecular FormulaC18H14ClNO3S
Molecular Weight359.83 g/mol
Exact Mass359.04
IUPAC Nameethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C18H14ClNO3S/c1-2-23-18(22)11-7-3-5-9-13(11)20-17(21)16-15(19)12-8-4-6-10-14(12)24-16/h3-10H,2H2,1H3,(H,20,21)
InChIKeyJNGBONHRTUCXSH-UHFFFAOYSA-N
XLogP4.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.83
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoate?
The IUPAC name of ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoate (CID 2168018) is ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoate is CCOC(=O)c1ccccc1NC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoate?
The InChIKey is JNGBONHRTUCXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO3S/c1-2-23-18(22)11-7-3-5-9-13(11)20-17(21)16-15(19)12-8-4-6-10-14(12)24-16/h3-10H,2H2,1H3,(H,20,21).
What are the key properties of ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoate?
ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoate has a molecular weight of 359.83 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoate is sourced from PubChem (CID 2168018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).