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

C19H20F3N3O3S — CID 59416381

IUPAC2-(3-ethoxypropylsulfanyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCCOCCCSc1nc2cc[nH]c2c(=O)n1-c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C19H20F3N3O3S/c1-2-27-10-3-11-29-18-24-15-8-9-23-16(15)17(26)25(18)13-4-6-14(7-5-13)28-12-19(20,21)22/h4-9,23H,2-3,10-12H2,1H3
InChIKeyYMHCOECMXCTUNP-UHFFFAOYSA-N
MW427.45 g/mol
LogP4.17
Rot. Bonds9

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

2-(3-ethoxypropylsulfanyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 59416381) has the molecular formula C19H20F3N3O3S and a molecular weight of 427.45 g/mol. Its IUPAC name is 2-(3-ethoxypropylsulfanyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-ethoxypropylsulfanyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID59416381
Molecular FormulaC19H20F3N3O3S
Molecular Weight427.45 g/mol
Exact Mass427.12
IUPAC Name2-(3-ethoxypropylsulfanyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCCOCCCSc1nc2cc[nH]c2c(=O)n1-c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C19H20F3N3O3S/c1-2-27-10-3-11-29-18-24-15-8-9-23-16(15)17(26)25(18)13-4-6-14(7-5-13)28-12-19(20,21)22/h4-9,23H,2-3,10-12H2,1H3
InChIKeyYMHCOECMXCTUNP-UHFFFAOYSA-N
XLogP4.17
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxypropylsulfanyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-(3-ethoxypropylsulfanyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 59416381) is 2-(3-ethoxypropylsulfanyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-(3-ethoxypropylsulfanyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-(3-ethoxypropylsulfanyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one is CCOCCCSc1nc2cc[nH]c2c(=O)n1-c1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of 2-(3-ethoxypropylsulfanyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is YMHCOECMXCTUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O3S/c1-2-27-10-3-11-29-18-24-15-8-9-23-16(15)17(26)25(18)13-4-6-14(7-5-13)28-12-19(20,21)22/h4-9,23H,2-3,10-12H2,1H3.
What are the key properties of 2-(3-ethoxypropylsulfanyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one?
2-(3-ethoxypropylsulfanyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 427.45 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxypropylsulfanyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 59416381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).