[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone

C17H19NO3S — CID 70712972

IUPAC[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
SMILESCOc1ccc(OC)c(C2CCN(C(=O)c3ccsc3)C2)c1
InChIInChI=1S/C17H19NO3S/c1-20-14-3-4-16(21-2)15(9-14)12-5-7-18(10-12)17(19)13-6-8-22-11-13/h3-4,6,8-9,11-12H,5,7,10H2,1-2H3
InChIKeyHGDIGFCXJTZJOV-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.39
Rot. Bonds4

About [3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone

[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone (PubChem CID 70712972) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is [3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
PubChem CID70712972
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
SMILESCOc1ccc(OC)c(C2CCN(C(=O)c3ccsc3)C2)c1
InChIInChI=1S/C17H19NO3S/c1-20-14-3-4-16(21-2)15(9-14)12-5-7-18(10-12)17(19)13-6-8-22-11-13/h3-4,6,8-9,11-12H,5,7,10H2,1-2H3
InChIKeyHGDIGFCXJTZJOV-UHFFFAOYSA-N
XLogP3.39
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 70741338
[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone
CID 70740438
[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone
CID 70785020
[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 70755395
[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone
CID 50956041
[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-pyridazin-3-ylmethanone
CID 70783397
(1-cyclohexyltriazol-4-yl)-[(3S)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 25311591
[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-pyrazolo[1,5-a]pyridin-7-ylmethanone
CID 56907864
[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone
CID 70716299
2-(5-acetylthiophen-3-yl)-1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 70766776
1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 70750807
[3-(4-methoxyphenyl)-4-methylpiperazin-1-yl]-thiophen-3-ylmethanone
CID 110109712

Frequently Asked Questions

What is the IUPAC name of [3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone (CID 70712972) is [3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone is COc1ccc(OC)c(C2CCN(C(=O)c3ccsc3)C2)c1.
What is the InChIKey of [3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone?
The InChIKey is HGDIGFCXJTZJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-20-14-3-4-16(21-2)15(9-14)12-5-7-18(10-12)17(19)13-6-8-22-11-13/h3-4,6,8-9,11-12H,5,7,10H2,1-2H3.
What are the key properties of [3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone?
[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone has a molecular weight of 317.41 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 70712972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).