2-propylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one

C17H16F3N3O2S — CID 59416379

IUPAC2-propylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCCCSc1nc2cc[nH]c2c(=O)n1-c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C17H16F3N3O2S/c1-2-9-26-16-22-13-7-8-21-14(13)15(24)23(16)11-3-5-12(6-4-11)25-10-17(18,19)20/h3-8,21H,2,9-10H2,1H3
InChIKeyPOYOYYXWIJSJRS-UHFFFAOYSA-N
MW383.40 g/mol
LogP4.16
Rot. Bonds6

About 2-propylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one

2-propylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 59416379) has the molecular formula C17H16F3N3O2S and a molecular weight of 383.40 g/mol. Its IUPAC name is 2-propylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-propylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID59416379
Molecular FormulaC17H16F3N3O2S
Molecular Weight383.40 g/mol
Exact Mass383.09
IUPAC Name2-propylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCCCSc1nc2cc[nH]c2c(=O)n1-c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C17H16F3N3O2S/c1-2-9-26-16-22-13-7-8-21-14(13)15(24)23(16)11-3-5-12(6-4-11)25-10-17(18,19)20/h3-8,21H,2,9-10H2,1H3
InChIKeyPOYOYYXWIJSJRS-UHFFFAOYSA-N
XLogP4.16
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-propylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-propylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 59416379) is 2-propylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-propylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-propylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one is CCCSc1nc2cc[nH]c2c(=O)n1-c1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of 2-propylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is POYOYYXWIJSJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O2S/c1-2-9-26-16-22-13-7-8-21-14(13)15(24)23(16)11-3-5-12(6-4-11)25-10-17(18,19)20/h3-8,21H,2,9-10H2,1H3.
What are the key properties of 2-propylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one?
2-propylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 383.40 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 59416379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).