3-chloro-N-(2-ethoxyphenyl)-1-benzothiophene-2-carboxamide

C17H14ClNO2S — CID 807717

IUPAC3-chloro-N-(2-ethoxyphenyl)-1-benzothiophene-2-carboxamide
SMILESCCOc1ccccc1NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C17H14ClNO2S/c1-2-21-13-9-5-4-8-12(13)19-17(20)16-15(18)11-7-3-6-10-14(11)22-16/h3-10H,2H2,1H3,(H,19,20)
InChIKeyNDIXQHGAQBDYEK-UHFFFAOYSA-N
MW331.82 g/mol
LogP5.21
Rot. Bonds4

About 3-chloro-N-(2-ethoxyphenyl)-1-benzothiophene-2-carboxamide

3-chloro-N-(2-ethoxyphenyl)-1-benzothiophene-2-carboxamide (PubChem CID 807717) has the molecular formula C17H14ClNO2S and a molecular weight of 331.82 g/mol. Its IUPAC name is 3-chloro-N-(2-ethoxyphenyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(2-ethoxyphenyl)-1-benzothiophene-2-carboxamide
PubChem CID807717
Molecular FormulaC17H14ClNO2S
Molecular Weight331.82 g/mol
Exact Mass331.04
IUPAC Name3-chloro-N-(2-ethoxyphenyl)-1-benzothiophene-2-carboxamide
SMILESCCOc1ccccc1NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C17H14ClNO2S/c1-2-21-13-9-5-4-8-12(13)19-17(20)16-15(18)11-7-3-6-10-14(11)22-16/h3-10H,2H2,1H3,(H,19,20)
InChIKeyNDIXQHGAQBDYEK-UHFFFAOYSA-N
XLogP5.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.82
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-ethoxyphenyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(2-ethoxyphenyl)-1-benzothiophene-2-carboxamide (CID 807717) is 3-chloro-N-(2-ethoxyphenyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(2-ethoxyphenyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(2-ethoxyphenyl)-1-benzothiophene-2-carboxamide is CCOc1ccccc1NC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-(2-ethoxyphenyl)-1-benzothiophene-2-carboxamide?
The InChIKey is NDIXQHGAQBDYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO2S/c1-2-21-13-9-5-4-8-12(13)19-17(20)16-15(18)11-7-3-6-10-14(11)22-16/h3-10H,2H2,1H3,(H,19,20).
What are the key properties of 3-chloro-N-(2-ethoxyphenyl)-1-benzothiophene-2-carboxamide?
3-chloro-N-(2-ethoxyphenyl)-1-benzothiophene-2-carboxamide has a molecular weight of 331.82 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-ethoxyphenyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 807717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).