3-[(7-methyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one

C17H12N2O4S — CID 26550611

IUPAC3-[(7-methyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
SMILESCc1ccc2c(Cn3nc(-c4cccs4)oc3=O)cc(=O)oc2c1
InChIInChI=1S/C17H12N2O4S/c1-10-4-5-12-11(8-15(20)22-13(12)7-10)9-19-17(21)23-16(18-19)14-3-2-6-24-14/h2-8H,9H2,1H3
InChIKeyXXWURBOTTZBAFY-UHFFFAOYSA-N
MW340.36 g/mol
LogP3.03
Rot. Bonds3

About 3-[(7-methyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one

3-[(7-methyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one (PubChem CID 26550611) has the molecular formula C17H12N2O4S and a molecular weight of 340.36 g/mol. Its IUPAC name is 3-[(7-methyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-[(7-methyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
PubChem CID26550611
Molecular FormulaC17H12N2O4S
Molecular Weight340.36 g/mol
Exact Mass340.05
IUPAC Name3-[(7-methyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
SMILESCc1ccc2c(Cn3nc(-c4cccs4)oc3=O)cc(=O)oc2c1
InChIInChI=1S/C17H12N2O4S/c1-10-4-5-12-11(8-15(20)22-13(12)7-10)9-19-17(21)23-16(18-19)14-3-2-6-24-14/h2-8H,9H2,1H3
InChIKeyXXWURBOTTZBAFY-UHFFFAOYSA-N
XLogP3.03
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(7-methyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one with MolForge

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Related Compounds

7-Ethyl-4-[[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]sulfanylmethyl]chromen-2-one
CID 8266586
3-[(7,8-Dimethyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 8353857
7-Ethyl-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]chromen-2-one
CID 8516910
(7-Ethyl-2-oxochromen-4-yl)methyl-(2-thiophen-2-ylethyl)azanium
CID 9264214
7-Ethyl-4-[(2-thiophen-2-ylethylamino)methyl]chromen-2-one
CID 9264215
7-Ethyl-4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]chromen-2-one
CID 9433965
(3-Propan-2-ylphenyl) 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
CID 9488900
3-[(6,7-Dimethyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 26550756
3-[(6-Chloro-7-methyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 27144373
3-[(7-Methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 27144375
3-[(2-Phenoxyphenyl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 38135888
3-[(6-Chloro-7-ethyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 51259430

Frequently Asked Questions

What is the IUPAC name of 3-[(7-methyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-[(7-methyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one (CID 26550611) is 3-[(7-methyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-[(7-methyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-[(7-methyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one is Cc1ccc2c(Cn3nc(-c4cccs4)oc3=O)cc(=O)oc2c1.
What is the InChIKey of 3-[(7-methyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?
The InChIKey is XXWURBOTTZBAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O4S/c1-10-4-5-12-11(8-15(20)22-13(12)7-10)9-19-17(21)23-16(18-19)14-3-2-6-24-14/h2-8H,9H2,1H3.
What are the key properties of 3-[(7-methyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?
3-[(7-methyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one has a molecular weight of 340.36 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-methyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 26550611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).