7,7-dimethyl-4-phenyl-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4,6,8-tetrahydroquinoline-2,5-dione

C22H23N3O2S2 — CID 3492172

IUPAC7,7-dimethyl-4-phenyl-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4,6,8-tetrahydroquinoline-2,5-dione
SMILESC=CCSc1nnc(N2C(=O)CC(c3ccccc3)C3=C2CC(C)(C)CC3=O)s1
InChIInChI=1S/C22H23N3O2S2/c1-4-10-28-21-24-23-20(29-21)25-16-12-22(2,3)13-17(26)19(16)15(11-18(25)27)14-8-6-5-7-9-14/h4-9,15H,1,10-13H2,2-3H3
InChIKeyDSHLJIDPNFYGMW-UHFFFAOYSA-N
MW425.58 g/mol
LogP4.98
Rot. Bonds5

About 7,7-dimethyl-4-phenyl-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4,6,8-tetrahydroquinoline-2,5-dione

7,7-dimethyl-4-phenyl-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4,6,8-tetrahydroquinoline-2,5-dione (PubChem CID 3492172) has the molecular formula C22H23N3O2S2 and a molecular weight of 425.58 g/mol. Its IUPAC name is 7,7-dimethyl-4-phenyl-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4,6,8-tetrahydroquinoline-2,5-dione.

Molecular Properties

Compound Name7,7-dimethyl-4-phenyl-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4,6,8-tetrahydroquinoline-2,5-dione
PubChem CID3492172
Molecular FormulaC22H23N3O2S2
Molecular Weight425.58 g/mol
Exact Mass425.12
IUPAC Name7,7-dimethyl-4-phenyl-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4,6,8-tetrahydroquinoline-2,5-dione
SMILESC=CCSc1nnc(N2C(=O)CC(c3ccccc3)C3=C2CC(C)(C)CC3=O)s1
InChIInChI=1S/C22H23N3O2S2/c1-4-10-28-21-24-23-20(29-21)25-16-12-22(2,3)13-17(26)19(16)15(11-18(25)27)14-8-6-5-7-9-14/h4-9,15H,1,10-13H2,2-3H3
InChIKeyDSHLJIDPNFYGMW-UHFFFAOYSA-N
XLogP4.98
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Analyze 7,7-dimethyl-4-phenyl-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4,6,8-tetrahydroquinoline-2,5-dione 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 7,7-dimethyl-4-phenyl-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4,6,8-tetrahydroquinoline-2,5-dione?
The IUPAC name of 7,7-dimethyl-4-phenyl-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4,6,8-tetrahydroquinoline-2,5-dione (CID 3492172) is 7,7-dimethyl-4-phenyl-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4,6,8-tetrahydroquinoline-2,5-dione.
What is the SMILES notation for 7,7-dimethyl-4-phenyl-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4,6,8-tetrahydroquinoline-2,5-dione?
The canonical SMILES for 7,7-dimethyl-4-phenyl-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4,6,8-tetrahydroquinoline-2,5-dione is C=CCSc1nnc(N2C(=O)CC(c3ccccc3)C3=C2CC(C)(C)CC3=O)s1.
What is the InChIKey of 7,7-dimethyl-4-phenyl-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4,6,8-tetrahydroquinoline-2,5-dione?
The InChIKey is DSHLJIDPNFYGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S2/c1-4-10-28-21-24-23-20(29-21)25-16-12-22(2,3)13-17(26)19(16)15(11-18(25)27)14-8-6-5-7-9-14/h4-9,15H,1,10-13H2,2-3H3.
What are the key properties of 7,7-dimethyl-4-phenyl-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4,6,8-tetrahydroquinoline-2,5-dione?
7,7-dimethyl-4-phenyl-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4,6,8-tetrahydroquinoline-2,5-dione has a molecular weight of 425.58 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-4-phenyl-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4,6,8-tetrahydroquinoline-2,5-dione is sourced from PubChem (CID 3492172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).