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

C17H12ClNO3S — CID 100794922

IUPAC8-chloro-N-(2-methylsulfanylphenyl)-2-oxochromene-3-carboxamide
SMILESCSc1ccccc1NC(=O)c1cc2cccc(Cl)c2oc1=O
InChIInChI=1S/C17H12ClNO3S/c1-23-14-8-3-2-7-13(14)19-16(20)11-9-10-5-4-6-12(18)15(10)22-17(11)21/h2-9H,1H3,(H,19,20)
InChIKeyPMFLVMOILXBCNW-UHFFFAOYSA-N
MW345.81 g/mol
LogP4.42
Rot. Bonds3

About 8-chloro-N-(2-methylsulfanylphenyl)-2-oxochromene-3-carboxamide

8-chloro-N-(2-methylsulfanylphenyl)-2-oxochromene-3-carboxamide (PubChem CID 100794922) has the molecular formula C17H12ClNO3S and a molecular weight of 345.81 g/mol. Its IUPAC name is 8-chloro-N-(2-methylsulfanylphenyl)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name8-chloro-N-(2-methylsulfanylphenyl)-2-oxochromene-3-carboxamide
PubChem CID100794922
Molecular FormulaC17H12ClNO3S
Molecular Weight345.81 g/mol
Exact Mass345.02
IUPAC Name8-chloro-N-(2-methylsulfanylphenyl)-2-oxochromene-3-carboxamide
SMILESCSc1ccccc1NC(=O)c1cc2cccc(Cl)c2oc1=O
InChIInChI=1S/C17H12ClNO3S/c1-23-14-8-3-2-7-13(14)19-16(20)11-9-10-5-4-6-12(18)15(10)22-17(11)21/h2-9H,1H3,(H,19,20)
InChIKeyPMFLVMOILXBCNW-UHFFFAOYSA-N
XLogP4.42
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.81
LogP ≤ 54.42
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-(2-chlorophenyl)-8-methyl-2-oxochromene-3-carboxamide
CID 100794157
8-chloro-N-(3-methylsulfanylphenyl)-2-oxochromene-3-carboxamide
CID 100794846
8-chloro-N-(2,4-difluorophenyl)-2-oxochromene-3-carboxamide
CID 100794805
8-chloro-2-oxo-N-(2,4,6-trimethylphenyl)chromene-3-carboxamide
CID 100794927
8-chloro-N-(5-chloro-2-methoxyphenyl)-2-oxochromene-3-carboxamide
CID 100794843
8-chloro-N-(2-ethyl-6-methylphenyl)-2-oxochromene-3-carboxamide
CID 100794759
8-chloro-N-[(1S)-1-(4-chlorophenyl)ethyl]-2-oxochromene-3-carboxamide
CID 100794958
8-chloro-2-oxo-N-[(2R)-pentan-2-yl]chromene-3-carboxamide
CID 100794915
8-chloro-2-oxo-N-[(2S)-pentan-2-yl]chromene-3-carboxamide
CID 100794917
N-(2-fluorophenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 749756
8-chloro-2-oxo-N-(2-phenylethyl)chromene-3-carboxamide
CID 100794727
N-(2-ethylphenyl)-8-methyl-2-oxochromene-3-carboxamide
CID 100794147

Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-(2-methylsulfanylphenyl)-2-oxochromene-3-carboxamide?
The IUPAC name of 8-chloro-N-(2-methylsulfanylphenyl)-2-oxochromene-3-carboxamide (CID 100794922) is 8-chloro-N-(2-methylsulfanylphenyl)-2-oxochromene-3-carboxamide.
What is the SMILES notation for 8-chloro-N-(2-methylsulfanylphenyl)-2-oxochromene-3-carboxamide?
The canonical SMILES for 8-chloro-N-(2-methylsulfanylphenyl)-2-oxochromene-3-carboxamide is CSc1ccccc1NC(=O)c1cc2cccc(Cl)c2oc1=O.
What is the InChIKey of 8-chloro-N-(2-methylsulfanylphenyl)-2-oxochromene-3-carboxamide?
The InChIKey is PMFLVMOILXBCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO3S/c1-23-14-8-3-2-7-13(14)19-16(20)11-9-10-5-4-6-12(18)15(10)22-17(11)21/h2-9H,1H3,(H,19,20).
What are the key properties of 8-chloro-N-(2-methylsulfanylphenyl)-2-oxochromene-3-carboxamide?
8-chloro-N-(2-methylsulfanylphenyl)-2-oxochromene-3-carboxamide has a molecular weight of 345.81 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-(2-methylsulfanylphenyl)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 100794922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).