(3,4-dimethylpyrrolidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone

C14H17NO2S — CID 79696793

IUPAC(3,4-dimethylpyrrolidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone
SMILESCC1CN(C(=O)c2csc(C#CCO)c2)CC1C
InChIInChI=1S/C14H17NO2S/c1-10-7-15(8-11(10)2)14(17)12-6-13(18-9-12)4-3-5-16/h6,9-11,16H,5,7-8H2,1-2H3
InChIKeyQQRMXZRZWOTTPD-UHFFFAOYSA-N
MW263.36 g/mol
LogP1.82
Rot. Bonds1

About (3,4-dimethylpyrrolidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone

(3,4-dimethylpyrrolidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone (PubChem CID 79696793) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is (3,4-dimethylpyrrolidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethylpyrrolidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone
PubChem CID79696793
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Name(3,4-dimethylpyrrolidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone
SMILESCC1CN(C(=O)c2csc(C#CCO)c2)CC1C
InChIInChI=1S/C14H17NO2S/c1-10-7-15(8-11(10)2)14(17)12-6-13(18-9-12)4-3-5-16/h6,9-11,16H,5,7-8H2,1-2H3
InChIKeyQQRMXZRZWOTTPD-UHFFFAOYSA-N
XLogP1.82
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-hydroxy-3-methylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone
CID 114680666
[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 79696380
1-[5-(3-hydroxyprop-1-ynyl)thiophene-3-carbonyl]piperidine-4-carboxamide
CID 79692820
[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]-(2,2,6,6-tetramethylmorpholin-4-yl)methanone
CID 102745170
[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]-(4-propylpiperidin-1-yl)methanone
CID 79696297
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone
CID 102935056
[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone
CID 102935049
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone
CID 79915673
4-[5-(3-hydroxyprop-1-ynyl)thiophene-3-carbonyl]-1-methyl-1,4-diazepan-2-one
CID 102891727
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone
CID 115561120
[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]-(4-propylazepan-1-yl)methanone
CID 79690949
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone
CID 107225221

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylpyrrolidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone?
The IUPAC name of (3,4-dimethylpyrrolidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone (CID 79696793) is (3,4-dimethylpyrrolidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone.
What is the SMILES notation for (3,4-dimethylpyrrolidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone?
The canonical SMILES for (3,4-dimethylpyrrolidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone is CC1CN(C(=O)c2csc(C#CCO)c2)CC1C.
What is the InChIKey of (3,4-dimethylpyrrolidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone?
The InChIKey is QQRMXZRZWOTTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-10-7-15(8-11(10)2)14(17)12-6-13(18-9-12)4-3-5-16/h6,9-11,16H,5,7-8H2,1-2H3.
What are the key properties of (3,4-dimethylpyrrolidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone?
(3,4-dimethylpyrrolidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone has a molecular weight of 263.36 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylpyrrolidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone is sourced from PubChem (CID 79696793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).