3-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one

C20H18N2O4S — CID 27144375

IUPAC3-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
SMILESCc1cc2oc(=O)cc(Cn3nc(-c4cccs4)oc3=O)c2cc1C(C)C
InChIInChI=1S/C20H18N2O4S/c1-11(2)14-9-15-13(8-18(23)25-16(15)7-12(14)3)10-22-20(24)26-19(21-22)17-5-4-6-27-17/h4-9,11H,10H2,1-3H3
InChIKeyQVRBWCRSLWNEAK-UHFFFAOYSA-N
MW382.44 g/mol
LogP4.15
Rot. Bonds4

About 3-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one

3-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one (PubChem CID 27144375) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is 3-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
PubChem CID27144375
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Name3-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
SMILESCc1cc2oc(=O)cc(Cn3nc(-c4cccs4)oc3=O)c2cc1C(C)C
InChIInChI=1S/C20H18N2O4S/c1-11(2)14-9-15-13(8-18(23)25-16(15)7-12(14)3)10-22-20(24)26-19(21-22)17-5-4-6-27-17/h4-9,11H,10H2,1-3H3
InChIKeyQVRBWCRSLWNEAK-UHFFFAOYSA-N
XLogP4.15
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(7-methyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 26550611
3-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 51259430
5-thiophen-2-yl-3-[(2,4,6-trimethylphenyl)methyl]-1,3,4-oxadiazol-2-one
CID 60590586
7-methyl-6-propan-2-yl-4-[(thiophen-2-ylmethylamino)methyl]chromen-2-one
CID 9265816
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 4787087
3-[(5-bromo-2-fluorophenyl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 47448978
3-(2-phenylpropyl)-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 119033318
3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 26053848
4-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]-1,2,4-triazole-3-carbonitrile
CID 51242084
7-methyl-6-propan-2-yl-4-[[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]amino]methyl]chromen-2-one
CID 9263164
5-methyl-3-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]-5-thiophen-3-ylimidazolidine-2,4-dione
CID 60617699
5-benzyl-3-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]-5-phenylimidazolidine-2,4-dione
CID 4301529

Frequently Asked Questions

What is the IUPAC name of 3-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one (CID 27144375) is 3-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one is Cc1cc2oc(=O)cc(Cn3nc(-c4cccs4)oc3=O)c2cc1C(C)C.
What is the InChIKey of 3-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?
The InChIKey is QVRBWCRSLWNEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4S/c1-11(2)14-9-15-13(8-18(23)25-16(15)7-12(14)3)10-22-20(24)26-19(21-22)17-5-4-6-27-17/h4-9,11H,10H2,1-3H3.
What are the key properties of 3-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?
3-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one has a molecular weight of 382.44 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 27144375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).