3-[4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]thiolane 1,1-dioxide

C12H14F3N3O2S — CID 114738000

IUPAC3-[4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(c2nc3c(c(C(F)(F)F)n2)CNCC3)C1
InChIInChI=1S/C12H14F3N3O2S/c13-12(14,15)10-8-5-16-3-1-9(8)17-11(18-10)7-2-4-21(19,20)6-7/h7,16H,1-6H2
InChIKeyADKKLUFXLYLIFU-UHFFFAOYSA-N
MW321.32 g/mol
LogP1.04
Rot. Bonds1

About 3-[4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]thiolane 1,1-dioxide

3-[4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]thiolane 1,1-dioxide (PubChem CID 114738000) has the molecular formula C12H14F3N3O2S and a molecular weight of 321.32 g/mol. Its IUPAC name is 3-[4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]thiolane 1,1-dioxide
PubChem CID114738000
Molecular FormulaC12H14F3N3O2S
Molecular Weight321.32 g/mol
Exact Mass321.08
IUPAC Name3-[4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(c2nc3c(c(C(F)(F)F)n2)CNCC3)C1
InChIInChI=1S/C12H14F3N3O2S/c13-12(14,15)10-8-5-16-3-1-9(8)17-11(18-10)7-2-4-21(19,20)6-7/h7,16H,1-6H2
InChIKeyADKKLUFXLYLIFU-UHFFFAOYSA-N
XLogP1.04
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]thiolane 1,1-dioxide (CID 114738000) is 3-[4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]thiolane 1,1-dioxide is O=S1(=O)CCC(c2nc3c(c(C(F)(F)F)n2)CNCC3)C1.
What is the InChIKey of 3-[4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]thiolane 1,1-dioxide?
The InChIKey is ADKKLUFXLYLIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2S/c13-12(14,15)10-8-5-16-3-1-9(8)17-11(18-10)7-2-4-21(19,20)6-7/h7,16H,1-6H2.
What are the key properties of 3-[4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]thiolane 1,1-dioxide?
3-[4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]thiolane 1,1-dioxide has a molecular weight of 321.32 g/mol, XLogP of 1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 114738000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).