3-chloro-6-methyl-N-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-benzothiophene-2-carboxamide

C20H15ClN2O2S — CID 17013549

IUPAC3-chloro-6-methyl-N-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(-c2cc(NC(=O)c3sc4cc(C)ccc4c3Cl)on2)cc1
InChIInChI=1S/C20H15ClN2O2S/c1-11-3-6-13(7-4-11)15-10-17(25-23-15)22-20(24)19-18(21)14-8-5-12(2)9-16(14)26-19/h3-10H,1-2H3,(H,22,24)
InChIKeyZWARGGULAAHBJY-UHFFFAOYSA-N
MW382.87 g/mol
LogP6.08
Rot. Bonds3

About 3-chloro-6-methyl-N-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-benzothiophene-2-carboxamide

3-chloro-6-methyl-N-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-benzothiophene-2-carboxamide (PubChem CID 17013549) has the molecular formula C20H15ClN2O2S and a molecular weight of 382.87 g/mol. Its IUPAC name is 3-chloro-6-methyl-N-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-methyl-N-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-benzothiophene-2-carboxamide
PubChem CID17013549
Molecular FormulaC20H15ClN2O2S
Molecular Weight382.87 g/mol
Exact Mass382.05
IUPAC Name3-chloro-6-methyl-N-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(-c2cc(NC(=O)c3sc4cc(C)ccc4c3Cl)on2)cc1
InChIInChI=1S/C20H15ClN2O2S/c1-11-3-6-13(7-4-11)15-10-17(25-23-15)22-20(24)19-18(21)14-8-5-12(2)9-16(14)26-19/h3-10H,1-2H3,(H,22,24)
InChIKeyZWARGGULAAHBJY-UHFFFAOYSA-N
XLogP6.08
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.87
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-(4H-triazol-5-yl)-1-benzothiophene-2-carboxamide
CID 58190066
3-chloro-6-methyl-N-(4-phenyldiazenylphenyl)-1-benzothiophene-2-carboxamide
CID 3465237
3-chloro-6-fluoro-N-(2-hydroxy-4-methylphenyl)-1-benzothiophene-2-carboxamide
CID 16573611
methyl 2-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 4093122
3-chloro-N-(2,6-diethylphenyl)-6-methyl-1-benzothiophene-2-carboxamide
CID 4582019
ethyl 4-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]benzoate
CID 4258890
3-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-methyl-1-benzothiophene-2-carboxamide
CID 2931449
3-chloro-6-methyl-N-(4-nitrophenyl)-1-benzothiophene-2-carboxamide
CID 2932756
3-chloro-N-[4-(diethylamino)phenyl]-6-methyl-1-benzothiophene-2-carboxamide
CID 4093726
3-chloro-6-fluoro-N-(2-fluoro-5-methylphenyl)-1-benzothiophene-2-carboxamide
CID 16546479

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-methyl-N-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-methyl-N-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-benzothiophene-2-carboxamide (CID 17013549) is 3-chloro-6-methyl-N-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-methyl-N-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-methyl-N-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-benzothiophene-2-carboxamide is Cc1ccc(-c2cc(NC(=O)c3sc4cc(C)ccc4c3Cl)on2)cc1.
What is the InChIKey of 3-chloro-6-methyl-N-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is ZWARGGULAAHBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O2S/c1-11-3-6-13(7-4-11)15-10-17(25-23-15)22-20(24)19-18(21)14-8-5-12(2)9-16(14)26-19/h3-10H,1-2H3,(H,22,24).
What are the key properties of 3-chloro-6-methyl-N-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-benzothiophene-2-carboxamide?
3-chloro-6-methyl-N-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 382.87 g/mol, XLogP of 6.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-methyl-N-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17013549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).