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

C16H11Cl2NO2S — CID 1124676

IUPAC3,4-dichloro-N-(3-methoxyphenyl)-1-benzothiophene-2-carboxamide
SMILESCOc1cccc(NC(=O)c2sc3cccc(Cl)c3c2Cl)c1
InChIInChI=1S/C16H11Cl2NO2S/c1-21-10-5-2-4-9(8-10)19-16(20)15-14(18)13-11(17)6-3-7-12(13)22-15/h2-8H,1H3,(H,19,20)
InChIKeyZTJOUNJDJBPVQS-UHFFFAOYSA-N
MW352.24 g/mol
LogP5.47
Rot. Bonds3

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

3,4-dichloro-N-(3-methoxyphenyl)-1-benzothiophene-2-carboxamide (PubChem CID 1124676) has the molecular formula C16H11Cl2NO2S and a molecular weight of 352.24 g/mol. Its IUPAC name is 3,4-dichloro-N-(3-methoxyphenyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,4-dichloro-N-(3-methoxyphenyl)-1-benzothiophene-2-carboxamide
PubChem CID1124676
Molecular FormulaC16H11Cl2NO2S
Molecular Weight352.24 g/mol
Exact Mass350.99
IUPAC Name3,4-dichloro-N-(3-methoxyphenyl)-1-benzothiophene-2-carboxamide
SMILESCOc1cccc(NC(=O)c2sc3cccc(Cl)c3c2Cl)c1
InChIInChI=1S/C16H11Cl2NO2S/c1-21-10-5-2-4-9(8-10)19-16(20)15-14(18)13-11(17)6-3-7-12(13)22-15/h2-8H,1H3,(H,19,20)
InChIKeyZTJOUNJDJBPVQS-UHFFFAOYSA-N
XLogP5.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.24
LogP ≤ 55.47
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-(3-methoxyphenyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,4-dichloro-N-(3-methoxyphenyl)-1-benzothiophene-2-carboxamide (CID 1124676) is 3,4-dichloro-N-(3-methoxyphenyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,4-dichloro-N-(3-methoxyphenyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,4-dichloro-N-(3-methoxyphenyl)-1-benzothiophene-2-carboxamide is COc1cccc(NC(=O)c2sc3cccc(Cl)c3c2Cl)c1.
What is the InChIKey of 3,4-dichloro-N-(3-methoxyphenyl)-1-benzothiophene-2-carboxamide?
The InChIKey is ZTJOUNJDJBPVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2NO2S/c1-21-10-5-2-4-9(8-10)19-16(20)15-14(18)13-11(17)6-3-7-12(13)22-15/h2-8H,1H3,(H,19,20).
What are the key properties of 3,4-dichloro-N-(3-methoxyphenyl)-1-benzothiophene-2-carboxamide?
3,4-dichloro-N-(3-methoxyphenyl)-1-benzothiophene-2-carboxamide has a molecular weight of 352.24 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-(3-methoxyphenyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 1124676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).