3-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-methyl-1-benzothiophene-2-carboxamide

C14H12ClN3OS2 — CID 2931449

IUPAC3-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-methyl-1-benzothiophene-2-carboxamide
SMILESCCc1nnc(NC(=O)c2sc3cc(C)ccc3c2Cl)s1
InChIInChI=1S/C14H12ClN3OS2/c1-3-10-17-18-14(21-10)16-13(19)12-11(15)8-5-4-7(2)6-9(8)20-12/h4-6H,3H2,1-2H3,(H,16,18,19)
InChIKeyJCFMJRZRIDHQNL-UHFFFAOYSA-N
MW337.86 g/mol
LogP4.53
Rot. Bonds3

About 3-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-methyl-1-benzothiophene-2-carboxamide

3-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-methyl-1-benzothiophene-2-carboxamide (PubChem CID 2931449) has the molecular formula C14H12ClN3OS2 and a molecular weight of 337.86 g/mol. Its IUPAC name is 3-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-methyl-1-benzothiophene-2-carboxamide
PubChem CID2931449
Molecular FormulaC14H12ClN3OS2
Molecular Weight337.86 g/mol
Exact Mass337.01
IUPAC Name3-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-methyl-1-benzothiophene-2-carboxamide
SMILESCCc1nnc(NC(=O)c2sc3cc(C)ccc3c2Cl)s1
InChIInChI=1S/C14H12ClN3OS2/c1-3-10-17-18-14(21-10)16-13(19)12-11(15)8-5-4-7(2)6-9(8)20-12/h4-6H,3H2,1-2H3,(H,16,18,19)
InChIKeyJCFMJRZRIDHQNL-UHFFFAOYSA-N
XLogP4.53
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.86
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-(2,6-diethylphenyl)-6-methyl-1-benzothiophene-2-carboxamide
CID 4582019
3-chloro-N-(4,6-dimethyl-2-pyridinyl)-6-methyl-1-benzothiophene-2-carboxamide
CID 2165647
3-chloro-N-[4-(diethylamino)phenyl]-6-methyl-1-benzothiophene-2-carboxamide
CID 4093726
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methyl-1-benzothiophene-2-carboxamide
CID 29410627
3-chloro-N-(2-chlorophenyl)-6-methyl-1-benzothiophene-2-carboxamide
CID 896642
ethyl 4-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]benzoate
CID 4258890
3-chloro-6-methyl-N-(4H-triazol-5-yl)-1-benzothiophene-2-carboxamide
CID 58190066
3-chloro-6-methyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-1-benzothiophene-2-carboxamide
CID 35181108
3-chloro-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]-6-methyl-1-benzothiophene-2-carboxamide
CID 45013182
3-chloro-6-methyl-N-undecyl-1-benzothiophene-2-carboxamide
CID 4207704
3-chloro-6-methyl-N-octyl-1-benzothiophene-2-carboxamide
CID 4081322
3-chloro-6-methyl-N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide
CID 162670824

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-methyl-1-benzothiophene-2-carboxamide (CID 2931449) is 3-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-methyl-1-benzothiophene-2-carboxamide is CCc1nnc(NC(=O)c2sc3cc(C)ccc3c2Cl)s1.
What is the InChIKey of 3-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is JCFMJRZRIDHQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3OS2/c1-3-10-17-18-14(21-10)16-13(19)12-11(15)8-5-4-7(2)6-9(8)20-12/h4-6H,3H2,1-2H3,(H,16,18,19).
What are the key properties of 3-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-methyl-1-benzothiophene-2-carboxamide?
3-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 337.86 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 2931449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).