3-chloro-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide

C18H16ClNOS — CID 4203723

IUPAC3-chloro-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide
SMILESCc1cc(C)c(NC(=O)c2sc3ccccc3c2Cl)c(C)c1
InChIInChI=1S/C18H16ClNOS/c1-10-8-11(2)16(12(3)9-10)20-18(21)17-15(19)13-6-4-5-7-14(13)22-17/h4-9H,1-3H3,(H,20,21)
InChIKeyRYGJSOVWSZRFDC-UHFFFAOYSA-N
MW329.85 g/mol
LogP5.73
Rot. Bonds2

About 3-chloro-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide

3-chloro-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide (PubChem CID 4203723) has the molecular formula C18H16ClNOS and a molecular weight of 329.85 g/mol. Its IUPAC name is 3-chloro-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide
PubChem CID4203723
Molecular FormulaC18H16ClNOS
Molecular Weight329.85 g/mol
Exact Mass329.06
IUPAC Name3-chloro-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide
SMILESCc1cc(C)c(NC(=O)c2sc3ccccc3c2Cl)c(C)c1
InChIInChI=1S/C18H16ClNOS/c1-10-8-11(2)16(12(3)9-10)20-18(21)17-15(19)13-6-4-5-7-14(13)22-17/h4-9H,1-3H3,(H,20,21)
InChIKeyRYGJSOVWSZRFDC-UHFFFAOYSA-N
XLogP5.73
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.85
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-N-(2-methylnaphthalen-1-yl)-1-benzothiophene-2-carboxamide
CID 1117397
3-chloro-N-(3-methylphenyl)-1-benzothiophene-2-carboxamide
CID 607033
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 16528482
3-chloro-N-(3-hydroxyphenyl)-1-benzothiophene-2-carboxamide
CID 78796805
3-chloro-N-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-1-benzothiophene-2-carboxamide
CID 16821785
3-chloro-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-1-benzothiophene-2-carboxamide
CID 30702800
N-(3-acetylphenyl)-3-chloro-1-benzothiophene-2-carboxamide
CID 681064
3-chloro-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-benzothiophene-2-carboxamide
CID 5079881
N-(3-benzamido-4-methylphenyl)-3-chloro-1-benzothiophene-2-carboxamide
CID 1348159
3-chloro-N-[5-(2,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-1-benzothiophene-2-carboxamide
CID 16821831
3-chloro-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-benzothiophene-2-carboxamide
CID 1358970
3-chloro-N-(2-methylquinolin-4-yl)-1-benzothiophene-2-carboxamide
CID 14906132

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide (CID 4203723) is 3-chloro-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide is Cc1cc(C)c(NC(=O)c2sc3ccccc3c2Cl)c(C)c1.
What is the InChIKey of 3-chloro-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide?
The InChIKey is RYGJSOVWSZRFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNOS/c1-10-8-11(2)16(12(3)9-10)20-18(21)17-15(19)13-6-4-5-7-14(13)22-17/h4-9H,1-3H3,(H,20,21).
What are the key properties of 3-chloro-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide?
3-chloro-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide has a molecular weight of 329.85 g/mol, XLogP of 5.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4203723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).