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

C17H13Cl2NOS — CID 997805

IUPAC3,4-dichloro-N-(3-ethylphenyl)-1-benzothiophene-2-carboxamide
SMILESCCc1cccc(NC(=O)c2sc3cccc(Cl)c3c2Cl)c1
InChIInChI=1S/C17H13Cl2NOS/c1-2-10-5-3-6-11(9-10)20-17(21)16-15(19)14-12(18)7-4-8-13(14)22-16/h3-9H,2H2,1H3,(H,20,21)
InChIKeyPFUBRCUIHDEMHI-UHFFFAOYSA-N
MW350.27 g/mol
LogP6.02
Rot. Bonds3

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

3,4-dichloro-N-(3-ethylphenyl)-1-benzothiophene-2-carboxamide (PubChem CID 997805) has the molecular formula C17H13Cl2NOS and a molecular weight of 350.27 g/mol. Its IUPAC name is 3,4-dichloro-N-(3-ethylphenyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,4-dichloro-N-(3-ethylphenyl)-1-benzothiophene-2-carboxamide
PubChem CID997805
Molecular FormulaC17H13Cl2NOS
Molecular Weight350.27 g/mol
Exact Mass349.01
IUPAC Name3,4-dichloro-N-(3-ethylphenyl)-1-benzothiophene-2-carboxamide
SMILESCCc1cccc(NC(=O)c2sc3cccc(Cl)c3c2Cl)c1
InChIInChI=1S/C17H13Cl2NOS/c1-2-10-5-3-6-11(9-10)20-17(21)16-15(19)14-12(18)7-4-8-13(14)22-16/h3-9H,2H2,1H3,(H,20,21)
InChIKeyPFUBRCUIHDEMHI-UHFFFAOYSA-N
XLogP6.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.27
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,4-dichloro-N-(3-iodophenyl)-1-benzothiophene-2-carboxamide
CID 1124680
3,4-dichloro-N-pyridin-3-yl-1-benzothiophene-2-carboxamide
CID 896662
3,4-dichloro-N-(4-methyl-3-nitrophenyl)-1-benzothiophene-2-carboxamide
CID 1124678
N-(3-acetamidophenyl)-3-chloro-4-fluoro-1-benzothiophene-2-carboxamide
CID 1245212
3,4-dichloro-N-(2,4-dimethylphenyl)-1-benzothiophene-2-carboxamide
CID 987829
3,4-dichloro-N-(1,2-oxazol-3-yl)-1-benzothiophene-2-carboxamide
CID 5074180
3,4-dichloro-N-(4-methyl-2-pyridinyl)-1-benzothiophene-2-carboxamide
CID 4676424
3-chloro-N-[3-(pyrrolidin-1-ylmethyl)phenyl]-1-benzothiophene-2-carboxamide
CID 46410670
N-(2-bromophenyl)-3,4-dichloro-1-benzothiophene-2-carboxamide
CID 994741
1-N,3-N,5-N-tris(3-ethylphenyl)benzene-1,3,5-tricarboxamide
CID 67992311
3-chloro-4-methyl-N-phenanthren-3-yl-1-benzothiophene-2-carboxamide
CID 171987140
3-amino-4-chloro-N-thiophen-3-yl-1-benzothiophene-2-carboxamide
CID 66354000

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-(3-ethylphenyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,4-dichloro-N-(3-ethylphenyl)-1-benzothiophene-2-carboxamide (CID 997805) is 3,4-dichloro-N-(3-ethylphenyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,4-dichloro-N-(3-ethylphenyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,4-dichloro-N-(3-ethylphenyl)-1-benzothiophene-2-carboxamide is CCc1cccc(NC(=O)c2sc3cccc(Cl)c3c2Cl)c1.
What is the InChIKey of 3,4-dichloro-N-(3-ethylphenyl)-1-benzothiophene-2-carboxamide?
The InChIKey is PFUBRCUIHDEMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2NOS/c1-2-10-5-3-6-11(9-10)20-17(21)16-15(19)14-12(18)7-4-8-13(14)22-16/h3-9H,2H2,1H3,(H,20,21).
What are the key properties of 3,4-dichloro-N-(3-ethylphenyl)-1-benzothiophene-2-carboxamide?
3,4-dichloro-N-(3-ethylphenyl)-1-benzothiophene-2-carboxamide has a molecular weight of 350.27 g/mol, XLogP of 6.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-(3-ethylphenyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 997805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).