3-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one

C18H14N2O4S — CID 26550756

IUPAC3-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
SMILESCc1cc2oc(=O)cc(Cn3nc(-c4cccs4)oc3=O)c2cc1C
InChIInChI=1S/C18H14N2O4S/c1-10-6-13-12(8-16(21)23-14(13)7-11(10)2)9-20-18(22)24-17(19-20)15-4-3-5-25-15/h3-8H,9H2,1-2H3
InChIKeyXFGKFZAKGLHCPK-UHFFFAOYSA-N
MW354.39 g/mol
LogP3.34
Rot. Bonds3

About 3-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one

3-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one (PubChem CID 26550756) has the molecular formula C18H14N2O4S and a molecular weight of 354.39 g/mol. Its IUPAC name is 3-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
PubChem CID26550756
Molecular FormulaC18H14N2O4S
Molecular Weight354.39 g/mol
Exact Mass354.07
IUPAC Name3-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
SMILESCc1cc2oc(=O)cc(Cn3nc(-c4cccs4)oc3=O)c2cc1C
InChIInChI=1S/C18H14N2O4S/c1-10-6-13-12(8-16(21)23-14(13)7-11(10)2)9-20-18(22)24-17(19-20)15-4-3-5-25-15/h3-8H,9H2,1-2H3
InChIKeyXFGKFZAKGLHCPK-UHFFFAOYSA-N
XLogP3.34
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one (CID 26550756) is 3-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one is Cc1cc2oc(=O)cc(Cn3nc(-c4cccs4)oc3=O)c2cc1C.
What is the InChIKey of 3-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?
The InChIKey is XFGKFZAKGLHCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4S/c1-10-6-13-12(8-16(21)23-14(13)7-11(10)2)9-20-18(22)24-17(19-20)15-4-3-5-25-15/h3-8H,9H2,1-2H3.
What are the key properties of 3-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?
3-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one has a molecular weight of 354.39 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 26550756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).