6-methyl-N-(3-methylsulfanylphenyl)-2-oxochromene-3-carboxamide

C18H15NO3S — CID 100794460

IUPAC6-methyl-N-(3-methylsulfanylphenyl)-2-oxochromene-3-carboxamide
SMILESCSc1cccc(NC(=O)c2cc3cc(C)ccc3oc2=O)c1
InChIInChI=1S/C18H15NO3S/c1-11-6-7-16-12(8-11)9-15(18(21)22-16)17(20)19-13-4-3-5-14(10-13)23-2/h3-10H,1-2H3,(H,19,20)
InChIKeyGWGLPCBRYZIAMW-UHFFFAOYSA-N
MW325.39 g/mol
LogP4.08
Rot. Bonds3

About 6-methyl-N-(3-methylsulfanylphenyl)-2-oxochromene-3-carboxamide

6-methyl-N-(3-methylsulfanylphenyl)-2-oxochromene-3-carboxamide (PubChem CID 100794460) has the molecular formula C18H15NO3S and a molecular weight of 325.39 g/mol. Its IUPAC name is 6-methyl-N-(3-methylsulfanylphenyl)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name6-methyl-N-(3-methylsulfanylphenyl)-2-oxochromene-3-carboxamide
PubChem CID100794460
Molecular FormulaC18H15NO3S
Molecular Weight325.39 g/mol
Exact Mass325.08
IUPAC Name6-methyl-N-(3-methylsulfanylphenyl)-2-oxochromene-3-carboxamide
SMILESCSc1cccc(NC(=O)c2cc3cc(C)ccc3oc2=O)c1
InChIInChI=1S/C18H15NO3S/c1-11-6-7-16-12(8-11)9-15(18(21)22-16)17(20)19-13-4-3-5-14(10-13)23-2/h3-10H,1-2H3,(H,19,20)
InChIKeyGWGLPCBRYZIAMW-UHFFFAOYSA-N
XLogP4.08
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

N-(3-methylsulfanylphenyl)-2-oxochromene-3-carboxamide
CID 2093172
N-(2,6-dimethylphenyl)-6-methyl-2-oxochromene-3-carboxamide
CID 100794377
8-chloro-N-(3-methylsulfanylphenyl)-2-oxochromene-3-carboxamide
CID 100794846
N-(1,3-benzodioxol-5-yl)-6-methyl-2-oxochromene-3-carboxamide
CID 100794451
2-bromo-5-methyl-N-(3-methylsulfanylphenyl)benzamide
CID 80959344
N-(4-butylphenyl)-6-methyl-2-oxochromene-3-carboxamide
CID 100794539
6-chloro-N-(3,5-dimethylphenyl)-2-oxochromene-3-carboxamide
CID 100795001
2-methyl-N-(3-methylsulfanylphenyl)benzamide
CID 836481
6-methyl-2-oxo-N-propylchromene-3-carboxamide
CID 100794324
6-bromo-2-oxo-N-phenylchromene-3-carboxamide
CID 747661
2,5-dibromo-N-(3-methylsulfanylphenyl)benzamide
CID 1020120
N-[3-[(2-chlorobenzoyl)amino]phenyl]-2-oxochromene-3-carboxamide
CID 5346060

Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-(3-methylsulfanylphenyl)-2-oxochromene-3-carboxamide?
The IUPAC name of 6-methyl-N-(3-methylsulfanylphenyl)-2-oxochromene-3-carboxamide (CID 100794460) is 6-methyl-N-(3-methylsulfanylphenyl)-2-oxochromene-3-carboxamide.
What is the SMILES notation for 6-methyl-N-(3-methylsulfanylphenyl)-2-oxochromene-3-carboxamide?
The canonical SMILES for 6-methyl-N-(3-methylsulfanylphenyl)-2-oxochromene-3-carboxamide is CSc1cccc(NC(=O)c2cc3cc(C)ccc3oc2=O)c1.
What is the InChIKey of 6-methyl-N-(3-methylsulfanylphenyl)-2-oxochromene-3-carboxamide?
The InChIKey is GWGLPCBRYZIAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3S/c1-11-6-7-16-12(8-11)9-15(18(21)22-16)17(20)19-13-4-3-5-14(10-13)23-2/h3-10H,1-2H3,(H,19,20).
What are the key properties of 6-methyl-N-(3-methylsulfanylphenyl)-2-oxochromene-3-carboxamide?
6-methyl-N-(3-methylsulfanylphenyl)-2-oxochromene-3-carboxamide has a molecular weight of 325.39 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-(3-methylsulfanylphenyl)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 100794460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).