3-[5-[[3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol

C21H26N2O2S — CID 156607209

IUPAC3-[5-[[3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol
SMILESCOc1ccc(C2CN(Cc3ccc(C#CCO)s3)CC2N(C)C)cc1
InChIInChI=1S/C21H26N2O2S/c1-22(2)21-15-23(13-19-11-10-18(26-19)5-4-12-24)14-20(21)16-6-8-17(25-3)9-7-16/h6-11,20-21,24H,12-15H2,1-3H3
InChIKeyYOSOLZFVRVWBHB-UHFFFAOYSA-N
MW370.52 g/mol
LogP2.63
Rot. Bonds5

About 3-[5-[[3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol

3-[5-[[3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol (PubChem CID 156607209) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is 3-[5-[[3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-[[3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol
PubChem CID156607209
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Name3-[5-[[3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol
SMILESCOc1ccc(C2CN(Cc3ccc(C#CCO)s3)CC2N(C)C)cc1
InChIInChI=1S/C21H26N2O2S/c1-22(2)21-15-23(13-19-11-10-18(26-19)5-4-12-24)14-20(21)16-6-8-17(25-3)9-7-16/h6-11,20-21,24H,12-15H2,1-3H3
InChIKeyYOSOLZFVRVWBHB-UHFFFAOYSA-N
XLogP2.63
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-[[3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol (CID 156607209) is 3-[5-[[3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-[[3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-[[3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol is COc1ccc(C2CN(Cc3ccc(C#CCO)s3)CC2N(C)C)cc1.
What is the InChIKey of 3-[5-[[3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol?
The InChIKey is YOSOLZFVRVWBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-22(2)21-15-23(13-19-11-10-18(26-19)5-4-12-24)14-20(21)16-6-8-17(25-3)9-7-16/h6-11,20-21,24H,12-15H2,1-3H3.
What are the key properties of 3-[5-[[3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol?
3-[5-[[3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol has a molecular weight of 370.52 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol is sourced from PubChem (CID 156607209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).