[3-(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)-2-(2,2,2-trifluoroethoxy)propyl] carbamate

C12H13F3N4O4S — CID 175343214

IUPAC[3-(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)-2-(2,2,2-trifluoroethoxy)propyl] carbamate
SMILESNC(=O)OCC(Cn1c(=S)[nH]c(=O)c2[nH]ccc21)OCC(F)(F)F
InChIInChI=1S/C12H13F3N4O4S/c13-12(14,15)5-23-6(4-22-10(16)21)3-19-7-1-2-17-8(7)9(20)18-11(19)24/h1-2,6,17H,3-5H2,(H2,16,21)(H,18,20,24)
InChIKeySBPJLGBUUOMLNC-UHFFFAOYSA-N
MW366.32 g/mol
LogP1.43
Rot. Bonds6

About [3-(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)-2-(2,2,2-trifluoroethoxy)propyl] carbamate

[3-(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)-2-(2,2,2-trifluoroethoxy)propyl] carbamate (PubChem CID 175343214) has the molecular formula C12H13F3N4O4S and a molecular weight of 366.32 g/mol. Its IUPAC name is [3-(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)-2-(2,2,2-trifluoroethoxy)propyl] carbamate.

Molecular Properties

Compound Name[3-(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)-2-(2,2,2-trifluoroethoxy)propyl] carbamate
PubChem CID175343214
Molecular FormulaC12H13F3N4O4S
Molecular Weight366.32 g/mol
Exact Mass366.06
IUPAC Name[3-(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)-2-(2,2,2-trifluoroethoxy)propyl] carbamate
SMILESNC(=O)OCC(Cn1c(=S)[nH]c(=O)c2[nH]ccc21)OCC(F)(F)F
InChIInChI=1S/C12H13F3N4O4S/c13-12(14,15)5-23-6(4-22-10(16)21)3-19-7-1-2-17-8(7)9(20)18-11(19)24/h1-2,6,17H,3-5H2,(H2,16,21)(H,18,20,24)
InChIKeySBPJLGBUUOMLNC-UHFFFAOYSA-N
XLogP1.43
TPSA115.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.32
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 [3-(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)-2-(2,2,2-trifluoroethoxy)propyl] carbamate?
The IUPAC name of [3-(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)-2-(2,2,2-trifluoroethoxy)propyl] carbamate (CID 175343214) is [3-(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)-2-(2,2,2-trifluoroethoxy)propyl] carbamate.
What is the SMILES notation for [3-(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)-2-(2,2,2-trifluoroethoxy)propyl] carbamate?
The canonical SMILES for [3-(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)-2-(2,2,2-trifluoroethoxy)propyl] carbamate is NC(=O)OCC(Cn1c(=S)[nH]c(=O)c2[nH]ccc21)OCC(F)(F)F.
What is the InChIKey of [3-(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)-2-(2,2,2-trifluoroethoxy)propyl] carbamate?
The InChIKey is SBPJLGBUUOMLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O4S/c13-12(14,15)5-23-6(4-22-10(16)21)3-19-7-1-2-17-8(7)9(20)18-11(19)24/h1-2,6,17H,3-5H2,(H2,16,21)(H,18,20,24).
What are the key properties of [3-(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)-2-(2,2,2-trifluoroethoxy)propyl] carbamate?
[3-(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)-2-(2,2,2-trifluoroethoxy)propyl] carbamate has a molecular weight of 366.32 g/mol, XLogP of 1.43, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)-2-(2,2,2-trifluoroethoxy)propyl] carbamate is sourced from PubChem (CID 175343214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).