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

C14H12ClN3OS3 — CID 24656888

IUPAC3-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methyl-1-benzothiophene-2-carboxamide
SMILESCCSc1nnc(NC(=O)c2sc3cccc(C)c3c2Cl)s1
InChIInChI=1S/C14H12ClN3OS3/c1-3-20-14-18-17-13(22-14)16-12(19)11-10(15)9-7(2)5-4-6-8(9)21-11/h4-6H,3H2,1-2H3,(H,16,17,19)
InChIKeyLHDFTJMEDVIREK-UHFFFAOYSA-N
MW369.92 g/mol
LogP5.08
Rot. Bonds4

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

3-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methyl-1-benzothiophene-2-carboxamide (PubChem CID 24656888) has the molecular formula C14H12ClN3OS3 and a molecular weight of 369.92 g/mol. Its IUPAC name is 3-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methyl-1-benzothiophene-2-carboxamide
PubChem CID24656888
Molecular FormulaC14H12ClN3OS3
Molecular Weight369.92 g/mol
Exact Mass368.98
IUPAC Name3-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methyl-1-benzothiophene-2-carboxamide
SMILESCCSc1nnc(NC(=O)c2sc3cccc(C)c3c2Cl)s1
InChIInChI=1S/C14H12ClN3OS3/c1-3-20-14-18-17-13(22-14)16-12(19)11-10(15)9-7(2)5-4-6-8(9)21-11/h4-6H,3H2,1-2H3,(H,16,17,19)
InChIKeyLHDFTJMEDVIREK-UHFFFAOYSA-N
XLogP5.08
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.92
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

3,4-dichloro-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide
CID 18864664
3-chloro-4-methyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-1-benzothiophene-2-carboxamide
CID 24657096
1-N,2-N-bis(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzene-1,2-dicarboxamide
CID 3636543
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dimethylbenzamide
CID 2885797
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methoxybenzamide
CID 872286
3-chloro-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide
CID 55382652
3-chloro-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide
CID 18864830
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide
CID 735257
3,6-dichloro-N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide
CID 3305835
2-(8-chloronaphthalen-1-yl)sulfanyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 3953709
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-hydroxy-5-methylbenzamide
CID 43045801
1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-methylphenyl)urea
CID 2476754

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methyl-1-benzothiophene-2-carboxamide (CID 24656888) is 3-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methyl-1-benzothiophene-2-carboxamide is CCSc1nnc(NC(=O)c2sc3cccc(C)c3c2Cl)s1.
What is the InChIKey of 3-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is LHDFTJMEDVIREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3OS3/c1-3-20-14-18-17-13(22-14)16-12(19)11-10(15)9-7(2)5-4-6-8(9)21-11/h4-6H,3H2,1-2H3,(H,16,17,19).
What are the key properties of 3-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methyl-1-benzothiophene-2-carboxamide?
3-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 369.92 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 24656888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).