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

C18H12ClN3OS2 — CID 35181108

IUPAC3-chloro-6-methyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-1-benzothiophene-2-carboxamide
SMILESCc1ccc2c(Cl)c(C(=O)Nc3nc(-c4ccccc4)ns3)sc2c1
InChIInChI=1S/C18H12ClN3OS2/c1-10-7-8-12-13(9-10)24-15(14(12)19)17(23)21-18-20-16(22-25-18)11-5-3-2-4-6-11/h2-9H,1H3,(H,20,21,22,23)
InChIKeyMLOUPBDHVBDWPL-UHFFFAOYSA-N
MW385.90 g/mol
LogP5.63
Rot. Bonds3

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

3-chloro-6-methyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-1-benzothiophene-2-carboxamide (PubChem CID 35181108) has the molecular formula C18H12ClN3OS2 and a molecular weight of 385.90 g/mol. Its IUPAC name is 3-chloro-6-methyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-methyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-1-benzothiophene-2-carboxamide
PubChem CID35181108
Molecular FormulaC18H12ClN3OS2
Molecular Weight385.90 g/mol
Exact Mass385.01
IUPAC Name3-chloro-6-methyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-1-benzothiophene-2-carboxamide
SMILESCc1ccc2c(Cl)c(C(=O)Nc3nc(-c4ccccc4)ns3)sc2c1
InChIInChI=1S/C18H12ClN3OS2/c1-10-7-8-12-13(9-10)24-15(14(12)19)17(23)21-18-20-16(22-25-18)11-5-3-2-4-6-11/h2-9H,1H3,(H,20,21,22,23)
InChIKeyMLOUPBDHVBDWPL-UHFFFAOYSA-N
XLogP5.63
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.90
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-(2-chlorophenyl)-6-methyl-1-benzothiophene-2-carboxamide
CID 896642
3-chloro-N-(4,6-dimethyl-2-pyridinyl)-6-methyl-1-benzothiophene-2-carboxamide
CID 2165647
3-chloro-6-methyl-N-(4-phenyldiazenylphenyl)-1-benzothiophene-2-carboxamide
CID 3465237
3-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-methyl-1-benzothiophene-2-carboxamide
CID 2931449
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-N-(2,6-diethylphenyl)-6-methyl-1-benzothiophene-2-carboxamide
CID 4582019
3-chloro-6-methyl-N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide
CID 162670824
3-chloro-6-methyl-N-(4H-triazol-5-yl)-1-benzothiophene-2-carboxamide
CID 58190066
3-chloro-6-methyl-N-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-benzothiophene-2-carboxamide
CID 17013549
(3-phenyl-1,2,4-thiadiazol-5-yl)carbamothioic S-acid
CID 135291997
3-chloro-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-6-methyl-1-benzothiophene-2-carboxamide
CID 162671736
ethyl 4-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]benzoate
CID 4258890

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-methyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-methyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-1-benzothiophene-2-carboxamide (CID 35181108) is 3-chloro-6-methyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-methyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-methyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-1-benzothiophene-2-carboxamide is Cc1ccc2c(Cl)c(C(=O)Nc3nc(-c4ccccc4)ns3)sc2c1.
What is the InChIKey of 3-chloro-6-methyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is MLOUPBDHVBDWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3OS2/c1-10-7-8-12-13(9-10)24-15(14(12)19)17(23)21-18-20-16(22-25-18)11-5-3-2-4-6-11/h2-9H,1H3,(H,20,21,22,23).
What are the key properties of 3-chloro-6-methyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-1-benzothiophene-2-carboxamide?
3-chloro-6-methyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 385.90 g/mol, XLogP of 5.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-methyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 35181108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).