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

C20H25N3O3S2 — CID 71451861

IUPAC7-[[5-[2-(diethylamino)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]methoxy]-3,4-dimethylchromen-2-one
SMILESCCN(CC)CCSc1nnc(COc2ccc3c(C)c(C)c(=O)oc3c2)s1
InChIInChI=1S/C20H25N3O3S2/c1-5-23(6-2)9-10-27-20-22-21-18(28-20)12-25-15-7-8-16-13(3)14(4)19(24)26-17(16)11-15/h7-8,11H,5-6,9-10,12H2,1-4H3
InChIKeyCIFOULXAKYVNMO-UHFFFAOYSA-N
MW419.57 g/mol
LogP4.27
Rot. Bonds9

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

7-[[5-[2-(diethylamino)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]methoxy]-3,4-dimethylchromen-2-one (PubChem CID 71451861) has the molecular formula C20H25N3O3S2 and a molecular weight of 419.57 g/mol. Its IUPAC name is 7-[[5-[2-(diethylamino)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]methoxy]-3,4-dimethylchromen-2-one.

Molecular Properties

Compound Name7-[[5-[2-(diethylamino)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]methoxy]-3,4-dimethylchromen-2-one
PubChem CID71451861
Molecular FormulaC20H25N3O3S2
Molecular Weight419.57 g/mol
Exact Mass419.13
IUPAC Name7-[[5-[2-(diethylamino)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]methoxy]-3,4-dimethylchromen-2-one
SMILESCCN(CC)CCSc1nnc(COc2ccc3c(C)c(C)c(=O)oc3c2)s1
InChIInChI=1S/C20H25N3O3S2/c1-5-23(6-2)9-10-27-20-22-21-18(28-20)12-25-15-7-8-16-13(3)14(4)19(24)26-17(16)11-15/h7-8,11H,5-6,9-10,12H2,1-4H3
InChIKeyCIFOULXAKYVNMO-UHFFFAOYSA-N
XLogP4.27
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-[[5-[2-(diethylamino)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]methoxy]-3,4-dimethylchromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[[5-[2-(diethylamino)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]methoxy]-3,4-dimethylchromen-2-one?
The IUPAC name of 7-[[5-[2-(diethylamino)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]methoxy]-3,4-dimethylchromen-2-one (CID 71451861) is 7-[[5-[2-(diethylamino)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]methoxy]-3,4-dimethylchromen-2-one.
What is the SMILES notation for 7-[[5-[2-(diethylamino)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]methoxy]-3,4-dimethylchromen-2-one?
The canonical SMILES for 7-[[5-[2-(diethylamino)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]methoxy]-3,4-dimethylchromen-2-one is CCN(CC)CCSc1nnc(COc2ccc3c(C)c(C)c(=O)oc3c2)s1.
What is the InChIKey of 7-[[5-[2-(diethylamino)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]methoxy]-3,4-dimethylchromen-2-one?
The InChIKey is CIFOULXAKYVNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S2/c1-5-23(6-2)9-10-27-20-22-21-18(28-20)12-25-15-7-8-16-13(3)14(4)19(24)26-17(16)11-15/h7-8,11H,5-6,9-10,12H2,1-4H3.
What are the key properties of 7-[[5-[2-(diethylamino)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]methoxy]-3,4-dimethylchromen-2-one?
7-[[5-[2-(diethylamino)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]methoxy]-3,4-dimethylchromen-2-one has a molecular weight of 419.57 g/mol, XLogP of 4.27, 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-thiadiazol-2-yl]methoxy]-3,4-dimethylchromen-2-one is sourced from PubChem (CID 71451861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).