3-chloro-N-(2,6-diethylphenyl)-6-methyl-1-benzothiophene-2-carboxamide

C20H20ClNOS — CID 4582019

IUPAC3-chloro-N-(2,6-diethylphenyl)-6-methyl-1-benzothiophene-2-carboxamide
SMILESCCc1cccc(CC)c1NC(=O)c1sc2cc(C)ccc2c1Cl
InChIInChI=1S/C20H20ClNOS/c1-4-13-7-6-8-14(5-2)18(13)22-20(23)19-17(21)15-10-9-12(3)11-16(15)24-19/h6-11H,4-5H2,1-3H3,(H,22,23)
InChIKeyFDXUFXKGBLKBNO-UHFFFAOYSA-N
MW357.91 g/mol
LogP6.24
Rot. Bonds4

About 3-chloro-N-(2,6-diethylphenyl)-6-methyl-1-benzothiophene-2-carboxamide

3-chloro-N-(2,6-diethylphenyl)-6-methyl-1-benzothiophene-2-carboxamide (PubChem CID 4582019) has the molecular formula C20H20ClNOS and a molecular weight of 357.91 g/mol. Its IUPAC name is 3-chloro-N-(2,6-diethylphenyl)-6-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(2,6-diethylphenyl)-6-methyl-1-benzothiophene-2-carboxamide
PubChem CID4582019
Molecular FormulaC20H20ClNOS
Molecular Weight357.91 g/mol
Exact Mass357.10
IUPAC Name3-chloro-N-(2,6-diethylphenyl)-6-methyl-1-benzothiophene-2-carboxamide
SMILESCCc1cccc(CC)c1NC(=O)c1sc2cc(C)ccc2c1Cl
InChIInChI=1S/C20H20ClNOS/c1-4-13-7-6-8-14(5-2)18(13)22-20(23)19-17(21)15-10-9-12(3)11-16(15)24-19/h6-11H,4-5H2,1-3H3,(H,22,23)
InChIKeyFDXUFXKGBLKBNO-UHFFFAOYSA-N
XLogP6.24
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.91
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-N-(2-chlorophenyl)-6-methyl-1-benzothiophene-2-carboxamide
CID 896642
3-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-methyl-1-benzothiophene-2-carboxamide
CID 2931449
3-chloro-N-[4-(diethylamino)phenyl]-6-methyl-1-benzothiophene-2-carboxamide
CID 4093726
ethyl 4-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]benzoate
CID 4258890
3-chloro-6-methyl-N-(4-phenyldiazenylphenyl)-1-benzothiophene-2-carboxamide
CID 3465237
3-chloro-6-methyl-N-octyl-1-benzothiophene-2-carboxamide
CID 4081322
3-chloro-N-(4,6-dimethyl-2-pyridinyl)-6-methyl-1-benzothiophene-2-carboxamide
CID 2165647
3-chloro-6-methyl-N-undecyl-1-benzothiophene-2-carboxamide
CID 4207704
3-chloro-6-methyl-N-(4H-triazol-5-yl)-1-benzothiophene-2-carboxamide
CID 58190066
3-chloro-6-methyl-N-[(E)-pentan-2-ylideneamino]-1-benzothiophene-2-carboxamide
CID 19685389
3-chloro-6-methyl-N-(4-nitrophenyl)-1-benzothiophene-2-carboxamide
CID 2932756
3-chloro-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide
CID 4203723

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2,6-diethylphenyl)-6-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(2,6-diethylphenyl)-6-methyl-1-benzothiophene-2-carboxamide (CID 4582019) is 3-chloro-N-(2,6-diethylphenyl)-6-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(2,6-diethylphenyl)-6-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(2,6-diethylphenyl)-6-methyl-1-benzothiophene-2-carboxamide is CCc1cccc(CC)c1NC(=O)c1sc2cc(C)ccc2c1Cl.
What is the InChIKey of 3-chloro-N-(2,6-diethylphenyl)-6-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is FDXUFXKGBLKBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNOS/c1-4-13-7-6-8-14(5-2)18(13)22-20(23)19-17(21)15-10-9-12(3)11-16(15)24-19/h6-11H,4-5H2,1-3H3,(H,22,23).
What are the key properties of 3-chloro-N-(2,6-diethylphenyl)-6-methyl-1-benzothiophene-2-carboxamide?
3-chloro-N-(2,6-diethylphenyl)-6-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 357.91 g/mol, XLogP of 6.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2,6-diethylphenyl)-6-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4582019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).