3-chloro-6-cyano-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide

C17H11ClN2O2S — CID 11152065

IUPAC3-chloro-6-cyano-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(NC(=O)c2sc3cc(C#N)ccc3c2Cl)cc1
InChIInChI=1S/C17H11ClN2O2S/c1-22-12-5-3-11(4-6-12)20-17(21)16-15(18)13-7-2-10(9-19)8-14(13)23-16/h2-8H,1H3,(H,20,21)
InChIKeyHIQQWWKTZLFIMI-UHFFFAOYSA-N
MW342.81 g/mol
LogP4.69
Rot. Bonds3

About 3-chloro-6-cyano-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide

3-chloro-6-cyano-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide (PubChem CID 11152065) has the molecular formula C17H11ClN2O2S and a molecular weight of 342.81 g/mol. Its IUPAC name is 3-chloro-6-cyano-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-cyano-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide
PubChem CID11152065
Molecular FormulaC17H11ClN2O2S
Molecular Weight342.81 g/mol
Exact Mass342.02
IUPAC Name3-chloro-6-cyano-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(NC(=O)c2sc3cc(C#N)ccc3c2Cl)cc1
InChIInChI=1S/C17H11ClN2O2S/c1-22-12-5-3-11(4-6-12)20-17(21)16-15(18)13-7-2-10(9-19)8-14(13)23-16/h2-8H,1H3,(H,20,21)
InChIKeyHIQQWWKTZLFIMI-UHFFFAOYSA-N
XLogP4.69
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.81
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-cyano-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-cyano-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide (CID 11152065) is 3-chloro-6-cyano-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-cyano-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-cyano-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide is COc1ccc(NC(=O)c2sc3cc(C#N)ccc3c2Cl)cc1.
What is the InChIKey of 3-chloro-6-cyano-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide?
The InChIKey is HIQQWWKTZLFIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2O2S/c1-22-12-5-3-11(4-6-12)20-17(21)16-15(18)13-7-2-10(9-19)8-14(13)23-16/h2-8H,1H3,(H,20,21).
What are the key properties of 3-chloro-6-cyano-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide?
3-chloro-6-cyano-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide has a molecular weight of 342.81 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-cyano-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 11152065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).