7-ethyl-2-sulfanylidene-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

C16H14F3N3O2S — CID 59416442

IUPAC7-ethyl-2-sulfanylidene-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESCCc1c[nH]c2c(=O)n(-c3ccc(OCC(F)(F)F)cc3)c(=S)[nH]c12
InChIInChI=1S/C16H14F3N3O2S/c1-2-9-7-20-13-12(9)21-15(25)22(14(13)23)10-3-5-11(6-4-10)24-8-16(17,18)19/h3-7,20H,2,8H2,1H3,(H,21,25)
InChIKeyVYEPDRPSHCCTRU-UHFFFAOYSA-N
MW369.37 g/mol
LogP3.88
Rot. Bonds4

About 7-ethyl-2-sulfanylidene-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

7-ethyl-2-sulfanylidene-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 59416442) has the molecular formula C16H14F3N3O2S and a molecular weight of 369.37 g/mol. Its IUPAC name is 7-ethyl-2-sulfanylidene-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-ethyl-2-sulfanylidene-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
PubChem CID59416442
Molecular FormulaC16H14F3N3O2S
Molecular Weight369.37 g/mol
Exact Mass369.08
IUPAC Name7-ethyl-2-sulfanylidene-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESCCc1c[nH]c2c(=O)n(-c3ccc(OCC(F)(F)F)cc3)c(=S)[nH]c12
InChIInChI=1S/C16H14F3N3O2S/c1-2-9-7-20-13-12(9)21-15(25)22(14(13)23)10-3-5-11(6-4-10)24-8-16(17,18)19/h3-7,20H,2,8H2,1H3,(H,21,25)
InChIKeyVYEPDRPSHCCTRU-UHFFFAOYSA-N
XLogP3.88
TPSA62.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 53.88
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 7-ethyl-2-sulfanylidene-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-ethyl-2-sulfanylidene-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (CID 59416442) is 7-ethyl-2-sulfanylidene-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-ethyl-2-sulfanylidene-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-ethyl-2-sulfanylidene-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is CCc1c[nH]c2c(=O)n(-c3ccc(OCC(F)(F)F)cc3)c(=S)[nH]c12.
What is the InChIKey of 7-ethyl-2-sulfanylidene-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is VYEPDRPSHCCTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O2S/c1-2-9-7-20-13-12(9)21-15(25)22(14(13)23)10-3-5-11(6-4-10)24-8-16(17,18)19/h3-7,20H,2,8H2,1H3,(H,21,25).
What are the key properties of 7-ethyl-2-sulfanylidene-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
7-ethyl-2-sulfanylidene-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 369.37 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-2-sulfanylidene-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 59416442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).