2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one

C14H11F3N2OS — CID 135418940

IUPAC2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2
InChIInChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)
InChIKeyKLGQSVMIPOVQAX-UHFFFAOYSA-N
MW312.32 g/mol
LogP3.24
Rot. Bonds1

About 2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one

2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one (PubChem CID 135418940) has the molecular formula C14H11F3N2OS and a molecular weight of 312.32 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
PubChem CID135418940
Molecular FormulaC14H11F3N2OS
Molecular Weight312.32 g/mol
Exact Mass312.05
IUPAC Name2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2
InChIInChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)
InChIKeyKLGQSVMIPOVQAX-UHFFFAOYSA-N
XLogP3.24
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one (CID 135418940) is 2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one is O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2.
What is the InChIKey of 2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one?
The InChIKey is KLGQSVMIPOVQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20).
What are the key properties of 2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one?
2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one has a molecular weight of 312.32 g/mol, XLogP of 3.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135418940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).