N-(2,4-dimethylphenyl)-1-oxoisothiochromene-3-carboxamide

C18H15NO2S — CID 17015275

IUPACN-(2,4-dimethylphenyl)-1-oxoisothiochromene-3-carboxamide
SMILESCc1ccc(NC(=O)c2cc3ccccc3c(=O)s2)c(C)c1
InChIInChI=1S/C18H15NO2S/c1-11-7-8-15(12(2)9-11)19-17(20)16-10-13-5-3-4-6-14(13)18(21)22-16/h3-10H,1-2H3,(H,19,20)
InChIKeyQCWRCVQAWQSJEA-UHFFFAOYSA-N
MW309.39 g/mol
LogP4.13
Rot. Bonds2

About N-(2,4-dimethylphenyl)-1-oxoisothiochromene-3-carboxamide

N-(2,4-dimethylphenyl)-1-oxoisothiochromene-3-carboxamide (PubChem CID 17015275) has the molecular formula C18H15NO2S and a molecular weight of 309.39 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-1-oxoisothiochromene-3-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-1-oxoisothiochromene-3-carboxamide
PubChem CID17015275
Molecular FormulaC18H15NO2S
Molecular Weight309.39 g/mol
Exact Mass309.08
IUPAC NameN-(2,4-dimethylphenyl)-1-oxoisothiochromene-3-carboxamide
SMILESCc1ccc(NC(=O)c2cc3ccccc3c(=O)s2)c(C)c1
InChIInChI=1S/C18H15NO2S/c1-11-7-8-15(12(2)9-11)19-17(20)16-10-13-5-3-4-6-14(13)18(21)22-16/h3-10H,1-2H3,(H,19,20)
InChIKeyQCWRCVQAWQSJEA-UHFFFAOYSA-N
XLogP4.13
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-chlorophenyl)-1-oxoisothiochromene-3-carboxamide
CID 17015288
ethyl 2-[(1-oxoisothiochromene-3-carbonyl)amino]benzoate
CID 20896755
N-(2-ethoxyphenyl)-1-oxoisothiochromene-3-carboxamide
CID 17015267
2-cyclobutyl-N-(2,4-dimethylphenyl)-1-oxoisoquinoline-3-carboxamide
CID 171999865
N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxoisothiochromene-3-carboxamide
CID 17015309
N-(2,4-dimethylphenyl)-3-hydroxy-2-methyl-1-oxoisoquinoline-4-carboxamide
CID 137290391
N-(2,4-dimethylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 2704863
N-(2,4-dimethylphenyl)-5-methyl-4-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 6502748
N-(2,4-dimethylphenyl)thiadiazole-5-carboxamide
CID 47259565
N-(2,4-dimethylphenyl)-2-phenylquinoline-4-carboxamide
CID 3480982
N-(2,4-dimethylphenyl)-4-methylbenzamide
CID 774370
N-(2,4-dimethylphenyl)-3-hydroxy-4-phenyldiazenylnaphthalene-2-carboxamide
CID 3798515

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-1-oxoisothiochromene-3-carboxamide?
The IUPAC name of N-(2,4-dimethylphenyl)-1-oxoisothiochromene-3-carboxamide (CID 17015275) is N-(2,4-dimethylphenyl)-1-oxoisothiochromene-3-carboxamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-1-oxoisothiochromene-3-carboxamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-1-oxoisothiochromene-3-carboxamide is Cc1ccc(NC(=O)c2cc3ccccc3c(=O)s2)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-1-oxoisothiochromene-3-carboxamide?
The InChIKey is QCWRCVQAWQSJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2S/c1-11-7-8-15(12(2)9-11)19-17(20)16-10-13-5-3-4-6-14(13)18(21)22-16/h3-10H,1-2H3,(H,19,20).
What are the key properties of N-(2,4-dimethylphenyl)-1-oxoisothiochromene-3-carboxamide?
N-(2,4-dimethylphenyl)-1-oxoisothiochromene-3-carboxamide has a molecular weight of 309.39 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-1-oxoisothiochromene-3-carboxamide is sourced from PubChem (CID 17015275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).