4-chloro-2-(3,4,5-trifluorophenyl)-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide

C12H6ClF3N2O2S — CID 59686257

IUPAC4-chloro-2-(3,4,5-trifluorophenyl)-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide
SMILESO=S1(=O)Cc2nc(-c3cc(F)c(F)c(F)c3)nc(Cl)c2C1
InChIInChI=1S/C12H6ClF3N2O2S/c13-11-6-3-21(19,20)4-9(6)17-12(18-11)5-1-7(14)10(16)8(15)2-5/h1-2H,3-4H2
InChIKeyNJWHFJXWSYLUIR-UHFFFAOYSA-N
MW334.71 g/mol
LogP2.64
Rot. Bonds1

About 4-chloro-2-(3,4,5-trifluorophenyl)-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide

4-chloro-2-(3,4,5-trifluorophenyl)-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide (PubChem CID 59686257) has the molecular formula C12H6ClF3N2O2S and a molecular weight of 334.71 g/mol. Its IUPAC name is 4-chloro-2-(3,4,5-trifluorophenyl)-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide.

Molecular Properties

Compound Name4-chloro-2-(3,4,5-trifluorophenyl)-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide
PubChem CID59686257
Molecular FormulaC12H6ClF3N2O2S
Molecular Weight334.71 g/mol
Exact Mass333.98
IUPAC Name4-chloro-2-(3,4,5-trifluorophenyl)-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide
SMILESO=S1(=O)Cc2nc(-c3cc(F)c(F)c(F)c3)nc(Cl)c2C1
InChIInChI=1S/C12H6ClF3N2O2S/c13-11-6-3-21(19,20)4-9(6)17-12(18-11)5-1-7(14)10(16)8(15)2-5/h1-2H,3-4H2
InChIKeyNJWHFJXWSYLUIR-UHFFFAOYSA-N
XLogP2.64
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.71
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3,4,5-trifluorophenyl)-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide?
The IUPAC name of 4-chloro-2-(3,4,5-trifluorophenyl)-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide (CID 59686257) is 4-chloro-2-(3,4,5-trifluorophenyl)-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide.
What is the SMILES notation for 4-chloro-2-(3,4,5-trifluorophenyl)-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide?
The canonical SMILES for 4-chloro-2-(3,4,5-trifluorophenyl)-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide is O=S1(=O)Cc2nc(-c3cc(F)c(F)c(F)c3)nc(Cl)c2C1.
What is the InChIKey of 4-chloro-2-(3,4,5-trifluorophenyl)-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide?
The InChIKey is NJWHFJXWSYLUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF3N2O2S/c13-11-6-3-21(19,20)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 6,6-dioxide?
4-chloro-2-(3,4,5-trifluorophenyl)-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide has a molecular weight of 334.71 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 4 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 6,6-dioxide is sourced from PubChem (CID 59686257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).