7-[[5-[2-(diethylamino)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methoxy]-4-methylchromen-2-one

C19H23N3O4S — CID 71455460

IUPAC7-[[5-[2-(diethylamino)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methoxy]-4-methylchromen-2-one
SMILESCCN(CC)CCSc1nnc(COc2ccc3c(C)cc(=O)oc3c2)o1
InChIInChI=1S/C19H23N3O4S/c1-4-22(5-2)8-9-27-19-21-20-17(26-19)12-24-14-6-7-15-13(3)10-18(23)25-16(15)11-14/h6-7,10-11H,4-5,8-9,12H2,1-3H3
InChIKeySEVWWDILWVSPBO-UHFFFAOYSA-N
MW389.48 g/mol
LogP3.50
Rot. Bonds9

About 7-[[5-[2-(diethylamino)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methoxy]-4-methylchromen-2-one

7-[[5-[2-(diethylamino)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methoxy]-4-methylchromen-2-one (PubChem CID 71455460) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is 7-[[5-[2-(diethylamino)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[[5-[2-(diethylamino)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methoxy]-4-methylchromen-2-one
PubChem CID71455460
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC Name7-[[5-[2-(diethylamino)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methoxy]-4-methylchromen-2-one
SMILESCCN(CC)CCSc1nnc(COc2ccc3c(C)cc(=O)oc3c2)o1
InChIInChI=1S/C19H23N3O4S/c1-4-22(5-2)8-9-27-19-21-20-17(26-19)12-24-14-6-7-15-13(3)10-18(23)25-16(15)11-14/h6-7,10-11H,4-5,8-9,12H2,1-3H3
InChIKeySEVWWDILWVSPBO-UHFFFAOYSA-N
XLogP3.50
TPSA81.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[5-[2-(diethylamino)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methoxy]-4-methylchromen-2-one?
The IUPAC name of 7-[[5-[2-(diethylamino)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methoxy]-4-methylchromen-2-one (CID 71455460) is 7-[[5-[2-(diethylamino)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methoxy]-4-methylchromen-2-one.
What is the SMILES notation for 7-[[5-[2-(diethylamino)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methoxy]-4-methylchromen-2-one?
The canonical SMILES for 7-[[5-[2-(diethylamino)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methoxy]-4-methylchromen-2-one is CCN(CC)CCSc1nnc(COc2ccc3c(C)cc(=O)oc3c2)o1.
What is the InChIKey of 7-[[5-[2-(diethylamino)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methoxy]-4-methylchromen-2-one?
The InChIKey is SEVWWDILWVSPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-4-22(5-2)8-9-27-19-21-20-17(26-19)12-24-14-6-7-15-13(3)10-18(23)25-16(15)11-14/h6-7,10-11H,4-5,8-9,12H2,1-3H3.
What are the key properties of 7-[[5-[2-(diethylamino)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methoxy]-4-methylchromen-2-one?
7-[[5-[2-(diethylamino)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methoxy]-4-methylchromen-2-one has a molecular weight of 389.48 g/mol, XLogP of 3.50, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-[2-(diethylamino)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methoxy]-4-methylchromen-2-one is sourced from PubChem (CID 71455460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).