4-chloro-2-(3,4,5-trifluorophenyl)-5,7-dihydrothieno[3,4-d]pyrimidine

C12H6ClF3N2S — CID 59686258

IUPAC4-chloro-2-(3,4,5-trifluorophenyl)-5,7-dihydrothieno[3,4-d]pyrimidine
SMILESFc1cc(-c2nc(Cl)c3c(n2)CSC3)cc(F)c1F
InChIInChI=1S/C12H6ClF3N2S/c13-11-6-3-19-4-9(6)17-12(18-11)5-1-7(14)10(16)8(15)2-5/h1-2H,3-4H2
InChIKeyWKLBKYUPCTUIOS-UHFFFAOYSA-N
MW302.71 g/mol
LogP3.96
Rot. Bonds1

About 4-chloro-2-(3,4,5-trifluorophenyl)-5,7-dihydrothieno[3,4-d]pyrimidine

4-chloro-2-(3,4,5-trifluorophenyl)-5,7-dihydrothieno[3,4-d]pyrimidine (PubChem CID 59686258) has the molecular formula C12H6ClF3N2S and a molecular weight of 302.71 g/mol. Its IUPAC name is 4-chloro-2-(3,4,5-trifluorophenyl)-5,7-dihydrothieno[3,4-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-(3,4,5-trifluorophenyl)-5,7-dihydrothieno[3,4-d]pyrimidine
PubChem CID59686258
Molecular FormulaC12H6ClF3N2S
Molecular Weight302.71 g/mol
Exact Mass301.99
IUPAC Name4-chloro-2-(3,4,5-trifluorophenyl)-5,7-dihydrothieno[3,4-d]pyrimidine
SMILESFc1cc(-c2nc(Cl)c3c(n2)CSC3)cc(F)c1F
InChIInChI=1S/C12H6ClF3N2S/c13-11-6-3-19-4-9(6)17-12(18-11)5-1-7(14)10(16)8(15)2-5/h1-2H,3-4H2
InChIKeyWKLBKYUPCTUIOS-UHFFFAOYSA-N
XLogP3.96
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.71
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 4-chloro-2-(3,4,5-trifluorophenyl)-5,7-dihydrothieno[3,4-d]pyrimidine 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 4-chloro-2-(3,4,5-trifluorophenyl)-5,7-dihydrothieno[3,4-d]pyrimidine?
The IUPAC name of 4-chloro-2-(3,4,5-trifluorophenyl)-5,7-dihydrothieno[3,4-d]pyrimidine (CID 59686258) is 4-chloro-2-(3,4,5-trifluorophenyl)-5,7-dihydrothieno[3,4-d]pyrimidine.
What is the SMILES notation for 4-chloro-2-(3,4,5-trifluorophenyl)-5,7-dihydrothieno[3,4-d]pyrimidine?
The canonical SMILES for 4-chloro-2-(3,4,5-trifluorophenyl)-5,7-dihydrothieno[3,4-d]pyrimidine is Fc1cc(-c2nc(Cl)c3c(n2)CSC3)cc(F)c1F.
What is the InChIKey of 4-chloro-2-(3,4,5-trifluorophenyl)-5,7-dihydrothieno[3,4-d]pyrimidine?
The InChIKey is WKLBKYUPCTUIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF3N2S/c13-11-6-3-19-4-9(6)17-12(18-11)5-1-7(14)10(16)8(15)2-5/h1-2H,3-4H2.
What are the key properties of 4-chloro-2-(3,4,5-trifluorophenyl)-5,7-dihydrothieno[3,4-d]pyrimidine?
4-chloro-2-(3,4,5-trifluorophenyl)-5,7-dihydrothieno[3,4-d]pyrimidine has a molecular weight of 302.71 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3,4,5-trifluorophenyl)-5,7-dihydrothieno[3,4-d]pyrimidine is sourced from PubChem (CID 59686258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).