1-(4-ethoxyphenyl)-3-(1,3-oxathiolan-2-yl)pyrrole

C15H17NO2S — CID 132649688

IUPAC1-(4-ethoxyphenyl)-3-(1,3-oxathiolan-2-yl)pyrrole
SMILESCCOc1ccc(-n2ccc(C3OCCS3)c2)cc1
InChIInChI=1S/C15H17NO2S/c1-2-17-14-5-3-13(4-6-14)16-8-7-12(11-16)15-18-9-10-19-15/h3-8,11,15H,2,9-10H2,1H3
InChIKeyUFEQDONOVBLWKL-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.64
Rot. Bonds4

About 1-(4-ethoxyphenyl)-3-(1,3-oxathiolan-2-yl)pyrrole

1-(4-ethoxyphenyl)-3-(1,3-oxathiolan-2-yl)pyrrole (PubChem CID 132649688) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-(1,3-oxathiolan-2-yl)pyrrole.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-(1,3-oxathiolan-2-yl)pyrrole
PubChem CID132649688
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name1-(4-ethoxyphenyl)-3-(1,3-oxathiolan-2-yl)pyrrole
SMILESCCOc1ccc(-n2ccc(C3OCCS3)c2)cc1
InChIInChI=1S/C15H17NO2S/c1-2-17-14-5-3-13(4-6-14)16-8-7-12(11-16)15-18-9-10-19-15/h3-8,11,15H,2,9-10H2,1H3
InChIKeyUFEQDONOVBLWKL-UHFFFAOYSA-N
XLogP3.64
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[1-(4-ethoxyphenyl)pyrrol-3-yl]-3-(4-methylphenyl)-1,3-oxazolidine
CID 99965262
1-(3-methylphenyl)-3-[(2S)-1,3-oxathiolan-2-yl]pyrrole
CID 99964806
2-(4-ethoxyphenyl)-3-methylmorpholine
CID 82286594
(2S)-3-(4-fluorophenyl)-2-[1-(4-methoxyphenyl)pyrrol-3-yl]-1,3-oxazolidine
CID 99965648
2-(4-ethoxyphenyl)-5,5-dimethyl-1,3-dioxane
CID 70936321
(2S)-2-[1-(2-ethoxyphenyl)pyrrol-3-yl]-3-(4-fluorophenyl)-1,3-oxazolidine
CID 99965664
1-[1-(4-ethoxyphenyl)imidazol-4-yl]-N-methylmethanamine
CID 114203964
(3R)-1-(4-ethoxyphenyl)pyrrolidin-3-ol
CID 95732309
(4-ethoxyphenyl)-(1,4-oxathian-2-yl)methanol
CID 79963801
1-(4-ethoxyphenyl)-4-hydroxypiperidin-2-one
CID 117014032
(2R)-2-[1-(4-methoxyphenyl)pyrrol-3-yl]-3-[(3-methylphenyl)methyl]-1,3-oxazolidine
CID 99965812
(2R)-2-[1-(4-methoxyphenyl)pyrrol-3-yl]-3-methyl-1,3-thiazolidin-4-one
CID 99964899

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-(1,3-oxathiolan-2-yl)pyrrole?
The IUPAC name of 1-(4-ethoxyphenyl)-3-(1,3-oxathiolan-2-yl)pyrrole (CID 132649688) is 1-(4-ethoxyphenyl)-3-(1,3-oxathiolan-2-yl)pyrrole.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-(1,3-oxathiolan-2-yl)pyrrole?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-(1,3-oxathiolan-2-yl)pyrrole is CCOc1ccc(-n2ccc(C3OCCS3)c2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-(1,3-oxathiolan-2-yl)pyrrole?
The InChIKey is UFEQDONOVBLWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-2-17-14-5-3-13(4-6-14)16-8-7-12(11-16)15-18-9-10-19-15/h3-8,11,15H,2,9-10H2,1H3.
What are the key properties of 1-(4-ethoxyphenyl)-3-(1,3-oxathiolan-2-yl)pyrrole?
1-(4-ethoxyphenyl)-3-(1,3-oxathiolan-2-yl)pyrrole has a molecular weight of 275.37 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-(1,3-oxathiolan-2-yl)pyrrole is sourced from PubChem (CID 132649688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).