3,4-dichloro-N-(2-ethoxyphenyl)-1-benzothiophene-2-carboxamide

C17H13Cl2NO2S — CID 995287

IUPAC3,4-dichloro-N-(2-ethoxyphenyl)-1-benzothiophene-2-carboxamide
SMILESCCOc1ccccc1NC(=O)c1sc2cccc(Cl)c2c1Cl
InChIInChI=1S/C17H13Cl2NO2S/c1-2-22-12-8-4-3-7-11(12)20-17(21)16-15(19)14-10(18)6-5-9-13(14)23-16/h3-9H,2H2,1H3,(H,20,21)
InChIKeyBNAHRJBWYZSIDS-UHFFFAOYSA-N
MW366.27 g/mol
LogP5.86
Rot. Bonds4

About 3,4-dichloro-N-(2-ethoxyphenyl)-1-benzothiophene-2-carboxamide

3,4-dichloro-N-(2-ethoxyphenyl)-1-benzothiophene-2-carboxamide (PubChem CID 995287) has the molecular formula C17H13Cl2NO2S and a molecular weight of 366.27 g/mol. Its IUPAC name is 3,4-dichloro-N-(2-ethoxyphenyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,4-dichloro-N-(2-ethoxyphenyl)-1-benzothiophene-2-carboxamide
PubChem CID995287
Molecular FormulaC17H13Cl2NO2S
Molecular Weight366.27 g/mol
Exact Mass365.00
IUPAC Name3,4-dichloro-N-(2-ethoxyphenyl)-1-benzothiophene-2-carboxamide
SMILESCCOc1ccccc1NC(=O)c1sc2cccc(Cl)c2c1Cl
InChIInChI=1S/C17H13Cl2NO2S/c1-2-22-12-8-4-3-7-11(12)20-17(21)16-15(19)14-10(18)6-5-9-13(14)23-16/h3-9H,2H2,1H3,(H,20,21)
InChIKeyBNAHRJBWYZSIDS-UHFFFAOYSA-N
XLogP5.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.27
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-(2-ethoxyphenyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,4-dichloro-N-(2-ethoxyphenyl)-1-benzothiophene-2-carboxamide (CID 995287) is 3,4-dichloro-N-(2-ethoxyphenyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,4-dichloro-N-(2-ethoxyphenyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,4-dichloro-N-(2-ethoxyphenyl)-1-benzothiophene-2-carboxamide is CCOc1ccccc1NC(=O)c1sc2cccc(Cl)c2c1Cl.
What is the InChIKey of 3,4-dichloro-N-(2-ethoxyphenyl)-1-benzothiophene-2-carboxamide?
The InChIKey is BNAHRJBWYZSIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2NO2S/c1-2-22-12-8-4-3-7-11(12)20-17(21)16-15(19)14-10(18)6-5-9-13(14)23-16/h3-9H,2H2,1H3,(H,20,21).
What are the key properties of 3,4-dichloro-N-(2-ethoxyphenyl)-1-benzothiophene-2-carboxamide?
3,4-dichloro-N-(2-ethoxyphenyl)-1-benzothiophene-2-carboxamide has a molecular weight of 366.27 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-(2-ethoxyphenyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 995287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).