3-chloro-4-methyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-1-benzothiophene-2-carboxamide

C17H18ClN3OS2 — CID 24657096

IUPAC3-chloro-4-methyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-1-benzothiophene-2-carboxamide
SMILESCCC(CC)c1nnc(NC(=O)c2sc3cccc(C)c3c2Cl)s1
InChIInChI=1S/C17H18ClN3OS2/c1-4-10(5-2)16-20-21-17(24-16)19-15(22)14-13(18)12-9(3)7-6-8-11(12)23-14/h6-8,10H,4-5H2,1-3H3,(H,19,21,22)
InChIKeyJTZLTJQMPLWVBS-UHFFFAOYSA-N
MW379.94 g/mol
LogP5.87
Rot. Bonds5

About 3-chloro-4-methyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-1-benzothiophene-2-carboxamide

3-chloro-4-methyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-1-benzothiophene-2-carboxamide (PubChem CID 24657096) has the molecular formula C17H18ClN3OS2 and a molecular weight of 379.94 g/mol. Its IUPAC name is 3-chloro-4-methyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-4-methyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-1-benzothiophene-2-carboxamide
PubChem CID24657096
Molecular FormulaC17H18ClN3OS2
Molecular Weight379.94 g/mol
Exact Mass379.06
IUPAC Name3-chloro-4-methyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-1-benzothiophene-2-carboxamide
SMILESCCC(CC)c1nnc(NC(=O)c2sc3cccc(C)c3c2Cl)s1
InChIInChI=1S/C17H18ClN3OS2/c1-4-10(5-2)16-20-21-17(24-16)19-15(22)14-13(18)12-9(3)7-6-8-11(12)23-14/h6-8,10H,4-5H2,1-3H3,(H,19,21,22)
InChIKeyJTZLTJQMPLWVBS-UHFFFAOYSA-N
XLogP5.87
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.94
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methyl-1-benzothiophene-2-carboxamide
CID 24656888
4-methyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 2675853
4-methyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-5-carboxamide
CID 47277003
3,4-dichloro-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 735079
3,4-dichloro-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide
CID 18864664
7-chloro-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-1H-indole-2-carboxamide
CID 108804079
N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 1086879
3-chloro-4-methyl-N-phenanthren-3-yl-1-benzothiophene-2-carboxamide
CID 171987140
4-methoxy-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 1086863
3-(2-chlorophenyl)-5-methyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-4-carboxamide
CID 1303357
5-chloro-3-methyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-1-phenylpyrazole-4-carboxamide
CID 29298840
4-fluoro-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 1086860

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-4-methyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-1-benzothiophene-2-carboxamide (CID 24657096) is 3-chloro-4-methyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-4-methyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-4-methyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-1-benzothiophene-2-carboxamide is CCC(CC)c1nnc(NC(=O)c2sc3cccc(C)c3c2Cl)s1.
What is the InChIKey of 3-chloro-4-methyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is JTZLTJQMPLWVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3OS2/c1-4-10(5-2)16-20-21-17(24-16)19-15(22)14-13(18)12-9(3)7-6-8-11(12)23-14/h6-8,10H,4-5H2,1-3H3,(H,19,21,22).
What are the key properties of 3-chloro-4-methyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-1-benzothiophene-2-carboxamide?
3-chloro-4-methyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 379.94 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 24657096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).