2-sulfanylidene-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

C14H10F3N3O2S — CID 59416198

IUPAC2-sulfanylidene-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2cc[nH]c2[nH]c(=S)n1-c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C14H10F3N3O2S/c15-14(16,17)7-22-9-3-1-8(2-4-9)20-12(21)10-5-6-18-11(10)19-13(20)23/h1-6,18H,7H2,(H,19,23)
InChIKeyHTDMGJXAJJFUOZ-UHFFFAOYSA-N
MW341.31 g/mol
LogP3.32
Rot. Bonds3

About 2-sulfanylidene-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

2-sulfanylidene-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 59416198) has the molecular formula C14H10F3N3O2S and a molecular weight of 341.31 g/mol. Its IUPAC name is 2-sulfanylidene-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-sulfanylidene-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
PubChem CID59416198
Molecular FormulaC14H10F3N3O2S
Molecular Weight341.31 g/mol
Exact Mass341.04
IUPAC Name2-sulfanylidene-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2cc[nH]c2[nH]c(=S)n1-c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C14H10F3N3O2S/c15-14(16,17)7-22-9-3-1-8(2-4-9)20-12(21)10-5-6-18-11(10)19-13(20)23/h1-6,18H,7H2,(H,19,23)
InChIKeyHTDMGJXAJJFUOZ-UHFFFAOYSA-N
XLogP3.32
TPSA62.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-sulfanylidene-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (CID 59416198) is 2-sulfanylidene-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-sulfanylidene-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-sulfanylidene-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is O=c1c2cc[nH]c2[nH]c(=S)n1-c1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of 2-sulfanylidene-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is HTDMGJXAJJFUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3O2S/c15-14(16,17)7-22-9-3-1-8(2-4-9)20-12(21)10-5-6-18-11(10)19-13(20)23/h1-6,18H,7H2,(H,19,23).
What are the key properties of 2-sulfanylidene-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
2-sulfanylidene-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 341.31 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 59416198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).