3-chloro-N-(2,4-dimethoxyphenyl)-1-benzothiophene-2-carboxamide

C17H14ClNO3S — CID 739887

IUPAC3-chloro-N-(2,4-dimethoxyphenyl)-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(OC)c1
InChIInChI=1S/C17H14ClNO3S/c1-21-10-7-8-12(13(9-10)22-2)19-17(20)16-15(18)11-5-3-4-6-14(11)23-16/h3-9H,1-2H3,(H,19,20)
InChIKeyDZTQIKMNRRZWPC-UHFFFAOYSA-N
MW347.82 g/mol
LogP4.82
Rot. Bonds4

About 3-chloro-N-(2,4-dimethoxyphenyl)-1-benzothiophene-2-carboxamide

3-chloro-N-(2,4-dimethoxyphenyl)-1-benzothiophene-2-carboxamide (PubChem CID 739887) has the molecular formula C17H14ClNO3S and a molecular weight of 347.82 g/mol. Its IUPAC name is 3-chloro-N-(2,4-dimethoxyphenyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(2,4-dimethoxyphenyl)-1-benzothiophene-2-carboxamide
PubChem CID739887
Molecular FormulaC17H14ClNO3S
Molecular Weight347.82 g/mol
Exact Mass347.04
IUPAC Name3-chloro-N-(2,4-dimethoxyphenyl)-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(OC)c1
InChIInChI=1S/C17H14ClNO3S/c1-21-10-7-8-12(13(9-10)22-2)19-17(20)16-15(18)11-5-3-4-6-14(11)23-16/h3-9H,1-2H3,(H,19,20)
InChIKeyDZTQIKMNRRZWPC-UHFFFAOYSA-N
XLogP4.82
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.82
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2,4-dimethoxyphenyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(2,4-dimethoxyphenyl)-1-benzothiophene-2-carboxamide (CID 739887) is 3-chloro-N-(2,4-dimethoxyphenyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(2,4-dimethoxyphenyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(2,4-dimethoxyphenyl)-1-benzothiophene-2-carboxamide is COc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(OC)c1.
What is the InChIKey of 3-chloro-N-(2,4-dimethoxyphenyl)-1-benzothiophene-2-carboxamide?
The InChIKey is DZTQIKMNRRZWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO3S/c1-21-10-7-8-12(13(9-10)22-2)19-17(20)16-15(18)11-5-3-4-6-14(11)23-16/h3-9H,1-2H3,(H,19,20).
What are the key properties of 3-chloro-N-(2,4-dimethoxyphenyl)-1-benzothiophene-2-carboxamide?
3-chloro-N-(2,4-dimethoxyphenyl)-1-benzothiophene-2-carboxamide has a molecular weight of 347.82 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2,4-dimethoxyphenyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 739887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).