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

C17H11ClN2O4S — CID 27144373

IUPAC3-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
SMILESCc1cc2oc(=O)cc(Cn3nc(-c4cccs4)oc3=O)c2cc1Cl
InChIInChI=1S/C17H11ClN2O4S/c1-9-5-13-11(7-12(9)18)10(6-15(21)23-13)8-20-17(22)24-16(19-20)14-3-2-4-25-14/h2-7H,8H2,1H3
InChIKeyYSQIRNBLDPVVPV-UHFFFAOYSA-N
MW374.81 g/mol
LogP3.68
Rot. Bonds3

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

3-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one (PubChem CID 27144373) has the molecular formula C17H11ClN2O4S and a molecular weight of 374.81 g/mol. Its IUPAC name is 3-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
PubChem CID27144373
Molecular FormulaC17H11ClN2O4S
Molecular Weight374.81 g/mol
Exact Mass374.01
IUPAC Name3-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
SMILESCc1cc2oc(=O)cc(Cn3nc(-c4cccs4)oc3=O)c2cc1Cl
InChIInChI=1S/C17H11ClN2O4S/c1-9-5-13-11(7-12(9)18)10(6-15(21)23-13)8-20-17(22)24-16(19-20)14-3-2-4-25-14/h2-7H,8H2,1H3
InChIKeyYSQIRNBLDPVVPV-UHFFFAOYSA-N
XLogP3.68
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.81
LogP ≤ 53.68
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-chloro-7-methyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one (CID 27144373) is 3-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one is Cc1cc2oc(=O)cc(Cn3nc(-c4cccs4)oc3=O)c2cc1Cl.
What is the InChIKey of 3-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?
The InChIKey is YSQIRNBLDPVVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2O4S/c1-9-5-13-11(7-12(9)18)10(6-15(21)23-13)8-20-17(22)24-16(19-20)14-3-2-4-25-14/h2-7H,8H2,1H3.
What are the key properties of 3-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?
3-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one has a molecular weight of 374.81 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 27144373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).