3-methyl-N-(6-methyl-4-oxo-2,3-dihydrothiochromen-3-yl)benzamide

C18H17NO2S — CID 3416951

IUPAC3-methyl-N-(6-methyl-4-oxo-2,3-dihydrothiochromen-3-yl)benzamide
SMILESCc1cccc(C(=O)NC2CSc3ccc(C)cc3C2=O)c1
InChIInChI=1S/C18H17NO2S/c1-11-4-3-5-13(8-11)18(21)19-15-10-22-16-7-6-12(2)9-14(16)17(15)20/h3-9,15H,10H2,1-2H3,(H,19,21)
InChIKeyCZJSUVDDVPIJQA-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.39
Rot. Bonds2

About 3-methyl-N-(6-methyl-4-oxo-2,3-dihydrothiochromen-3-yl)benzamide

3-methyl-N-(6-methyl-4-oxo-2,3-dihydrothiochromen-3-yl)benzamide (PubChem CID 3416951) has the molecular formula C18H17NO2S and a molecular weight of 311.41 g/mol. Its IUPAC name is 3-methyl-N-(6-methyl-4-oxo-2,3-dihydrothiochromen-3-yl)benzamide.

Molecular Properties

Compound Name3-methyl-N-(6-methyl-4-oxo-2,3-dihydrothiochromen-3-yl)benzamide
PubChem CID3416951
Molecular FormulaC18H17NO2S
Molecular Weight311.41 g/mol
Exact Mass311.10
IUPAC Name3-methyl-N-(6-methyl-4-oxo-2,3-dihydrothiochromen-3-yl)benzamide
SMILESCc1cccc(C(=O)NC2CSc3ccc(C)cc3C2=O)c1
InChIInChI=1S/C18H17NO2S/c1-11-4-3-5-13(8-11)18(21)19-15-10-22-16-7-6-12(2)9-14(16)17(15)20/h3-9,15H,10H2,1-2H3,(H,19,21)
InChIKeyCZJSUVDDVPIJQA-UHFFFAOYSA-N
XLogP3.39
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(6-methyl-4-oxo-2,3-dihydrothiochromen-3-yl)benzamide?
The IUPAC name of 3-methyl-N-(6-methyl-4-oxo-2,3-dihydrothiochromen-3-yl)benzamide (CID 3416951) is 3-methyl-N-(6-methyl-4-oxo-2,3-dihydrothiochromen-3-yl)benzamide.
What is the SMILES notation for 3-methyl-N-(6-methyl-4-oxo-2,3-dihydrothiochromen-3-yl)benzamide?
The canonical SMILES for 3-methyl-N-(6-methyl-4-oxo-2,3-dihydrothiochromen-3-yl)benzamide is Cc1cccc(C(=O)NC2CSc3ccc(C)cc3C2=O)c1.
What is the InChIKey of 3-methyl-N-(6-methyl-4-oxo-2,3-dihydrothiochromen-3-yl)benzamide?
The InChIKey is CZJSUVDDVPIJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2S/c1-11-4-3-5-13(8-11)18(21)19-15-10-22-16-7-6-12(2)9-14(16)17(15)20/h3-9,15H,10H2,1-2H3,(H,19,21).
What are the key properties of 3-methyl-N-(6-methyl-4-oxo-2,3-dihydrothiochromen-3-yl)benzamide?
3-methyl-N-(6-methyl-4-oxo-2,3-dihydrothiochromen-3-yl)benzamide has a molecular weight of 311.41 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(6-methyl-4-oxo-2,3-dihydrothiochromen-3-yl)benzamide is sourced from PubChem (CID 3416951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).