3-[5-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol

C19H21NO2S — CID 131933909

IUPAC3-[5-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESCOc1cccc(C2CCCN2Cc2cc(C#CCO)cs2)c1
InChIInChI=1S/C19H21NO2S/c1-22-17-7-2-6-16(12-17)19-8-3-9-20(19)13-18-11-15(14-23-18)5-4-10-21/h2,6-7,11-12,14,19,21H,3,8-10,13H2,1H3
InChIKeyWWSUBXMXBOMCEP-UHFFFAOYSA-N
MW327.45 g/mol
LogP3.44
Rot. Bonds4

About 3-[5-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol

3-[5-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol (PubChem CID 131933909) has the molecular formula C19H21NO2S and a molecular weight of 327.45 g/mol. Its IUPAC name is 3-[5-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
PubChem CID131933909
Molecular FormulaC19H21NO2S
Molecular Weight327.45 g/mol
Exact Mass327.13
IUPAC Name3-[5-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESCOc1cccc(C2CCCN2Cc2cc(C#CCO)cs2)c1
InChIInChI=1S/C19H21NO2S/c1-22-17-7-2-6-16(12-17)19-8-3-9-20(19)13-18-11-15(14-23-18)5-4-10-21/h2,6-7,11-12,14,19,21H,3,8-10,13H2,1H3
InChIKeyWWSUBXMXBOMCEP-UHFFFAOYSA-N
XLogP3.44
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[[3-(3-methoxyphenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 74590002
1-[[5-[[(2S)-2-(3-methoxyphenyl)azetidin-1-yl]methyl]thiophen-3-yl]methyl]pyrrolidine
CID 99933692
(2S)-1-ethyl-2-(3-methoxyphenyl)pyrrolidine
CID 95154091
4-[[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 41415182
1-(cyclopropylmethyl)-2-(3-methoxyphenyl)pyrrolidine
CID 23361278
3-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]propanoic acid
CID 124688481
4-[5-[[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]morpholine
CID 92626570
3-[(2S)-2-(3-methoxyphenyl)piperidin-1-yl]propanoic acid
CID 95716440
3-[5-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 79943133
2-[[2-(3-methoxyphenyl)piperidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole
CID 118771820
5-[5-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]thiophen-2-yl]-1H-pyrazole
CID 56912082
methyl 1-[2-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]acetyl]piperidine-4-carboxylate
CID 51470159

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol (CID 131933909) is 3-[5-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol is COc1cccc(C2CCCN2Cc2cc(C#CCO)cs2)c1.
What is the InChIKey of 3-[5-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The InChIKey is WWSUBXMXBOMCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2S/c1-22-17-7-2-6-16(12-17)19-8-3-9-20(19)13-18-11-15(14-23-18)5-4-10-21/h2,6-7,11-12,14,19,21H,3,8-10,13H2,1H3.
What are the key properties of 3-[5-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol?
3-[5-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol has a molecular weight of 327.45 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol is sourced from PubChem (CID 131933909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).