3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone

C16H19NO2S — CID 115561120

IUPAC3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone
SMILESO=C(c1csc(C#CCCO)c1)N1CC2CCCC2C1
InChIInChI=1S/C16H19NO2S/c18-7-2-1-6-15-8-14(11-20-15)16(19)17-9-12-4-3-5-13(12)10-17/h8,11-13,18H,2-5,7,9-10H2
InChIKeyWYDCJFSMSYUETA-UHFFFAOYSA-N
MW289.40 g/mol
LogP2.35
Rot. Bonds2

About 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone

3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone (PubChem CID 115561120) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone.

Molecular Properties

Compound Name3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone
PubChem CID115561120
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone
SMILESO=C(c1csc(C#CCCO)c1)N1CC2CCCC2C1
InChIInChI=1S/C16H19NO2S/c18-7-2-1-6-15-8-14(11-20-15)16(19)17-9-12-4-3-5-13(12)10-17/h8,11-13,18H,2-5,7,9-10H2
InChIKeyWYDCJFSMSYUETA-UHFFFAOYSA-N
XLogP2.35
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone with MolForge

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Related Compounds

[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 79696818
[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone
CID 102935049
(2-ethylpiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone
CID 79696616
4-[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]piperazine-2,6-dione
CID 79696108
(3,3-dimethylpiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone
CID 79695902
4-[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]-1-methyl-1,4-diazepan-2-one
CID 102891752
(3,4-dimethylpyrrolidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone
CID 79696793
[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 79696380
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
CID 79692431
N-(cyclopentylmethyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
CID 79696333
5-(4-hydroxybut-1-ynyl)-N-(2-hydroxycyclohexyl)thiophene-3-carboxamide
CID 79696708
(7,7-dimethyl-1,4-thiazepan-4-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone
CID 107458064

Frequently Asked Questions

What is the IUPAC name of 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone?
The IUPAC name of 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone (CID 115561120) is 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone.
What is the SMILES notation for 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone?
The canonical SMILES for 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone is O=C(c1csc(C#CCCO)c1)N1CC2CCCC2C1.
What is the InChIKey of 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone?
The InChIKey is WYDCJFSMSYUETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c18-7-2-1-6-15-8-14(11-20-15)16(19)17-9-12-4-3-5-13(12)10-17/h8,11-13,18H,2-5,7,9-10H2.
What are the key properties of 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone?
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone has a molecular weight of 289.40 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone is sourced from PubChem (CID 115561120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).