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

C18H13ClN2O4S — CID 51259430

IUPAC3-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
SMILESCCc1cc2oc(=O)cc(Cn3nc(-c4cccs4)oc3=O)c2cc1Cl
InChIInChI=1S/C18H13ClN2O4S/c1-2-10-6-14-12(8-13(10)19)11(7-16(22)24-14)9-21-18(23)25-17(20-21)15-4-3-5-26-15/h3-8H,2,9H2,1H3
InChIKeyUEZMFLGUQFKRKT-UHFFFAOYSA-N
MW388.83 g/mol
LogP3.94
Rot. Bonds4

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

3-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one (PubChem CID 51259430) has the molecular formula C18H13ClN2O4S and a molecular weight of 388.83 g/mol. Its IUPAC name is 3-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
PubChem CID51259430
Molecular FormulaC18H13ClN2O4S
Molecular Weight388.83 g/mol
Exact Mass388.03
IUPAC Name3-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
SMILESCCc1cc2oc(=O)cc(Cn3nc(-c4cccs4)oc3=O)c2cc1Cl
InChIInChI=1S/C18H13ClN2O4S/c1-2-10-6-14-12(8-13(10)19)11(7-16(22)24-14)9-21-18(23)25-17(20-21)15-4-3-5-26-15/h3-8H,2,9H2,1H3
InChIKeyUEZMFLGUQFKRKT-UHFFFAOYSA-N
XLogP3.94
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.83
LogP ≤ 53.94
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-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 27144375
(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 46825859
5-thiophen-2-yl-3-[(2,4,6-trimethylphenyl)methyl]-1,3,4-oxadiazol-2-one
CID 60590586
3-[(5-bromo-2-fluorophenyl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 47448978
3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 26053848
3-[(2S)-2-aminobutyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 95849400
3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 34773490
2-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 42978087
3-(2-phenylpropyl)-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 119033318
3-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 55464559
3-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 27056848

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one (CID 51259430) is 3-[(6-chloro-7-ethyl-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-ethyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one is CCc1cc2oc(=O)cc(Cn3nc(-c4cccs4)oc3=O)c2cc1Cl.
What is the InChIKey of 3-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?
The InChIKey is UEZMFLGUQFKRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O4S/c1-2-10-6-14-12(8-13(10)19)11(7-16(22)24-14)9-21-18(23)25-17(20-21)15-4-3-5-26-15/h3-8H,2,9H2,1H3.
What are the key properties of 3-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?
3-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one has a molecular weight of 388.83 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 51259430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).