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

C17H12ClNO3S — CID 100794846

IUPAC8-chloro-N-(3-methylsulfanylphenyl)-2-oxochromene-3-carboxamide
SMILESCSc1cccc(NC(=O)c2cc3cccc(Cl)c3oc2=O)c1
InChIInChI=1S/C17H12ClNO3S/c1-23-12-6-3-5-11(9-12)19-16(20)13-8-10-4-2-7-14(18)15(10)22-17(13)21/h2-9H,1H3,(H,19,20)
InChIKeyCNGVJVXEJJPOOT-UHFFFAOYSA-N
MW345.81 g/mol
LogP4.42
Rot. Bonds3

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

8-chloro-N-(3-methylsulfanylphenyl)-2-oxochromene-3-carboxamide (PubChem CID 100794846) has the molecular formula C17H12ClNO3S and a molecular weight of 345.81 g/mol. Its IUPAC name is 8-chloro-N-(3-methylsulfanylphenyl)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name8-chloro-N-(3-methylsulfanylphenyl)-2-oxochromene-3-carboxamide
PubChem CID100794846
Molecular FormulaC17H12ClNO3S
Molecular Weight345.81 g/mol
Exact Mass345.02
IUPAC Name8-chloro-N-(3-methylsulfanylphenyl)-2-oxochromene-3-carboxamide
SMILESCSc1cccc(NC(=O)c2cc3cccc(Cl)c3oc2=O)c1
InChIInChI=1S/C17H12ClNO3S/c1-23-12-6-3-5-11(9-12)19-16(20)13-8-10-4-2-7-14(18)15(10)22-17(13)21/h2-9H,1H3,(H,19,20)
InChIKeyCNGVJVXEJJPOOT-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-(3-methylsulfanylphenyl)-2-oxochromene-3-carboxamide
CID 2093172
8-chloro-N-(2-methylsulfanylphenyl)-2-oxochromene-3-carboxamide
CID 100794922
6-methyl-N-(3-methylsulfanylphenyl)-2-oxochromene-3-carboxamide
CID 100794460
8-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxochromene-3-carboxamide
CID 100794839
N-(1,3-benzodioxol-5-yl)-8-chloro-2-oxochromene-3-carboxamide
CID 100794837
8-chloro-2-oxo-N-(2,4,6-trimethylphenyl)chromene-3-carboxamide
CID 100794927
2-amino-3-chloro-N-(3-methylsulfanylphenyl)benzamide
CID 115539942
8-chloro-N-(2,4-difluorophenyl)-2-oxochromene-3-carboxamide
CID 100794805
8-chloro-N-(2-ethyl-6-methylphenyl)-2-oxochromene-3-carboxamide
CID 100794759
N-[3-[(2-chlorobenzoyl)amino]phenyl]-2-oxochromene-3-carboxamide
CID 5346060
2-chloro-N-(3-methylsulfanylphenyl)furan-3-carboxamide
CID 106685166
8-chloro-N-(5-chloro-2-methoxyphenyl)-2-oxochromene-3-carboxamide
CID 100794843

Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-(3-methylsulfanylphenyl)-2-oxochromene-3-carboxamide?
The IUPAC name of 8-chloro-N-(3-methylsulfanylphenyl)-2-oxochromene-3-carboxamide (CID 100794846) is 8-chloro-N-(3-methylsulfanylphenyl)-2-oxochromene-3-carboxamide.
What is the SMILES notation for 8-chloro-N-(3-methylsulfanylphenyl)-2-oxochromene-3-carboxamide?
The canonical SMILES for 8-chloro-N-(3-methylsulfanylphenyl)-2-oxochromene-3-carboxamide is CSc1cccc(NC(=O)c2cc3cccc(Cl)c3oc2=O)c1.
What is the InChIKey of 8-chloro-N-(3-methylsulfanylphenyl)-2-oxochromene-3-carboxamide?
The InChIKey is CNGVJVXEJJPOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO3S/c1-23-12-6-3-5-11(9-12)19-16(20)13-8-10-4-2-7-14(18)15(10)22-17(13)21/h2-9H,1H3,(H,19,20).
What are the key properties of 8-chloro-N-(3-methylsulfanylphenyl)-2-oxochromene-3-carboxamide?
8-chloro-N-(3-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-(3-methylsulfanylphenyl)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 100794846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).