3,4-dimethyl-7-[[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]methoxy]chromen-2-one

C20H23N3O4S2 — CID 71462559

IUPAC3,4-dimethyl-7-[[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]methoxy]chromen-2-one
SMILESCc1c(C)c2ccc(OCc3nnc(SCCN4CCOCC4)s3)cc2oc1=O
InChIInChI=1S/C20H23N3O4S2/c1-13-14(2)19(24)27-17-11-15(3-4-16(13)17)26-12-18-21-22-20(29-18)28-10-7-23-5-8-25-9-6-23/h3-4,11H,5-10,12H2,1-2H3
InChIKeyQOJVVDRPPDBHMM-UHFFFAOYSA-N
MW433.56 g/mol
LogP3.26
Rot. Bonds7

About 3,4-dimethyl-7-[[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]methoxy]chromen-2-one

3,4-dimethyl-7-[[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]methoxy]chromen-2-one (PubChem CID 71462559) has the molecular formula C20H23N3O4S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 3,4-dimethyl-7-[[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]methoxy]chromen-2-one.

Molecular Properties

Compound Name3,4-dimethyl-7-[[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]methoxy]chromen-2-one
PubChem CID71462559
Molecular FormulaC20H23N3O4S2
Molecular Weight433.56 g/mol
Exact Mass433.11
IUPAC Name3,4-dimethyl-7-[[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]methoxy]chromen-2-one
SMILESCc1c(C)c2ccc(OCc3nnc(SCCN4CCOCC4)s3)cc2oc1=O
InChIInChI=1S/C20H23N3O4S2/c1-13-14(2)19(24)27-17-11-15(3-4-16(13)17)26-12-18-21-22-20(29-18)28-10-7-23-5-8-25-9-6-23/h3-4,11H,5-10,12H2,1-2H3
InChIKeyQOJVVDRPPDBHMM-UHFFFAOYSA-N
XLogP3.26
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-7-[[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]methoxy]chromen-2-one?
The IUPAC name of 3,4-dimethyl-7-[[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]methoxy]chromen-2-one (CID 71462559) is 3,4-dimethyl-7-[[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]methoxy]chromen-2-one.
What is the SMILES notation for 3,4-dimethyl-7-[[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]methoxy]chromen-2-one?
The canonical SMILES for 3,4-dimethyl-7-[[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]methoxy]chromen-2-one is Cc1c(C)c2ccc(OCc3nnc(SCCN4CCOCC4)s3)cc2oc1=O.
What is the InChIKey of 3,4-dimethyl-7-[[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]methoxy]chromen-2-one?
The InChIKey is QOJVVDRPPDBHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S2/c1-13-14(2)19(24)27-17-11-15(3-4-16(13)17)26-12-18-21-22-20(29-18)28-10-7-23-5-8-25-9-6-23/h3-4,11H,5-10,12H2,1-2H3.
What are the key properties of 3,4-dimethyl-7-[[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]methoxy]chromen-2-one?
3,4-dimethyl-7-[[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]methoxy]chromen-2-one has a molecular weight of 433.56 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-7-[[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]methoxy]chromen-2-one is sourced from PubChem (CID 71462559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).