tert-butyl 3-[2-(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)ethoxy]-3-(trifluoromethyl)azetidine-1-carboxylate

C17H21F3N4O4S — CID 175342880

IUPACtert-butyl 3-[2-(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)ethoxy]-3-(trifluoromethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OCCn2c(=S)[nH]c(=O)c3[nH]ccc32)(C(F)(F)F)C1
InChIInChI=1S/C17H21F3N4O4S/c1-15(2,3)28-14(26)23-8-16(9-23,17(18,19)20)27-7-6-24-10-4-5-21-11(10)12(25)22-13(24)29/h4-5,21H,6-9H2,1-3H3,(H,22,25,29)
InChIKeyDLMPFMJJWQQFNE-UHFFFAOYSA-N
MW434.44 g/mol
LogP2.96
Rot. Bonds4

About tert-butyl 3-[2-(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)ethoxy]-3-(trifluoromethyl)azetidine-1-carboxylate

tert-butyl 3-[2-(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)ethoxy]-3-(trifluoromethyl)azetidine-1-carboxylate (PubChem CID 175342880) has the molecular formula C17H21F3N4O4S and a molecular weight of 434.44 g/mol. Its IUPAC name is tert-butyl 3-[2-(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)ethoxy]-3-(trifluoromethyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)ethoxy]-3-(trifluoromethyl)azetidine-1-carboxylate
PubChem CID175342880
Molecular FormulaC17H21F3N4O4S
Molecular Weight434.44 g/mol
Exact Mass434.12
IUPAC Nametert-butyl 3-[2-(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)ethoxy]-3-(trifluoromethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OCCn2c(=S)[nH]c(=O)c3[nH]ccc32)(C(F)(F)F)C1
InChIInChI=1S/C17H21F3N4O4S/c1-15(2,3)28-14(26)23-8-16(9-23,17(18,19)20)27-7-6-24-10-4-5-21-11(10)12(25)22-13(24)29/h4-5,21H,6-9H2,1-3H3,(H,22,25,29)
InChIKeyDLMPFMJJWQQFNE-UHFFFAOYSA-N
XLogP2.96
TPSA92.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 52.96
H-Bond Donors ≤ 52
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 tert-butyl 3-[2-(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)ethoxy]-3-(trifluoromethyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)ethoxy]-3-(trifluoromethyl)azetidine-1-carboxylate (CID 175342880) is tert-butyl 3-[2-(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)ethoxy]-3-(trifluoromethyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)ethoxy]-3-(trifluoromethyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)ethoxy]-3-(trifluoromethyl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(OCCn2c(=S)[nH]c(=O)c3[nH]ccc32)(C(F)(F)F)C1.
What is the InChIKey of tert-butyl 3-[2-(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)ethoxy]-3-(trifluoromethyl)azetidine-1-carboxylate?
The InChIKey is DLMPFMJJWQQFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O4S/c1-15(2,3)28-14(26)23-8-16(9-23,17(18,19)20)27-7-6-24-10-4-5-21-11(10)12(25)22-13(24)29/h4-5,21H,6-9H2,1-3H3,(H,22,25,29).
What are the key properties of tert-butyl 3-[2-(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)ethoxy]-3-(trifluoromethyl)azetidine-1-carboxylate?
tert-butyl 3-[2-(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)ethoxy]-3-(trifluoromethyl)azetidine-1-carboxylate has a molecular weight of 434.44 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)ethoxy]-3-(trifluoromethyl)azetidine-1-carboxylate is sourced from PubChem (CID 175342880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).