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

C17H13NO3S — CID 2093172

IUPACN-(3-methylsulfanylphenyl)-2-oxochromene-3-carboxamide
SMILESCSc1cccc(NC(=O)c2cc3ccccc3oc2=O)c1
InChIInChI=1S/C17H13NO3S/c1-22-13-7-4-6-12(10-13)18-16(19)14-9-11-5-2-3-8-15(11)21-17(14)20/h2-10H,1H3,(H,18,19)
InChIKeyFVMIWXDZSJZGQO-UHFFFAOYSA-N
MW311.36 g/mol
LogP3.77
Rot. Bonds3

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

N-(3-methylsulfanylphenyl)-2-oxochromene-3-carboxamide (PubChem CID 2093172) has the molecular formula C17H13NO3S and a molecular weight of 311.36 g/mol. Its IUPAC name is N-(3-methylsulfanylphenyl)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(3-methylsulfanylphenyl)-2-oxochromene-3-carboxamide
PubChem CID2093172
Molecular FormulaC17H13NO3S
Molecular Weight311.36 g/mol
Exact Mass311.06
IUPAC NameN-(3-methylsulfanylphenyl)-2-oxochromene-3-carboxamide
SMILESCSc1cccc(NC(=O)c2cc3ccccc3oc2=O)c1
InChIInChI=1S/C17H13NO3S/c1-22-13-7-4-6-12(10-13)18-16(19)14-9-11-5-2-3-8-15(11)21-17(14)20/h2-10H,1H3,(H,18,19)
InChIKeyFVMIWXDZSJZGQO-UHFFFAOYSA-N
XLogP3.77
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.77
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

6-methyl-N-(3-methylsulfanylphenyl)-2-oxochromene-3-carboxamide
CID 100794460
8-chloro-N-(3-methylsulfanylphenyl)-2-oxochromene-3-carboxamide
CID 100794846
N-[3-[(2-chlorobenzoyl)amino]phenyl]-2-oxochromene-3-carboxamide
CID 5346060
N-(3-ethynylphenyl)-2-oxochromene-3-carboxamide
CID 2732913
N-(2,6-difluorophenyl)-2-oxochromene-3-carboxamide
CID 42618006
N-(4-carbamoylphenyl)-2-oxochromene-3-carboxamide
CID 717683
N-(2-methyl-4-pyridinyl)-2-oxochromene-3-carboxamide
CID 110757271
2-oxo-N-(4-propan-2-ylphenyl)chromene-3-carboxamide
CID 724176
N-(2-methyl-1,3-dioxoisoindol-5-yl)-2-oxochromene-3-carboxamide
CID 110745312
N-[3-(1,3-dithian-2-yl)phenyl]-2-oxochromene-3-carboxamide
CID 27842518
N-(2-methyl-3H-benzimidazol-5-yl)-2-oxochromene-3-carboxamide
CID 110743882
N-[3-[methyl(phenyl)sulfamoyl]phenyl]-2-oxochromene-3-carboxamide
CID 3988955

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylphenyl)-2-oxochromene-3-carboxamide?
The IUPAC name of N-(3-methylsulfanylphenyl)-2-oxochromene-3-carboxamide (CID 2093172) is N-(3-methylsulfanylphenyl)-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-(3-methylsulfanylphenyl)-2-oxochromene-3-carboxamide?
The canonical SMILES for N-(3-methylsulfanylphenyl)-2-oxochromene-3-carboxamide is CSc1cccc(NC(=O)c2cc3ccccc3oc2=O)c1.
What is the InChIKey of N-(3-methylsulfanylphenyl)-2-oxochromene-3-carboxamide?
The InChIKey is FVMIWXDZSJZGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3S/c1-22-13-7-4-6-12(10-13)18-16(19)14-9-11-5-2-3-8-15(11)21-17(14)20/h2-10H,1H3,(H,18,19).
What are the key properties of N-(3-methylsulfanylphenyl)-2-oxochromene-3-carboxamide?
N-(3-methylsulfanylphenyl)-2-oxochromene-3-carboxamide has a molecular weight of 311.36 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylphenyl)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 2093172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).