4-[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]morpholine-2-carbonitrile

C14H14N2O3S — CID 79676552

IUPAC4-[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]morpholine-2-carbonitrile
SMILESN#CC1CN(C(=O)c2sccc2C#CCCO)CCO1
InChIInChI=1S/C14H14N2O3S/c15-9-12-10-16(5-7-19-12)14(18)13-11(4-8-20-13)3-1-2-6-17/h4,8,12,17H,2,5-7,10H2
InChIKeyFDUYIKMMEJDVQG-UHFFFAOYSA-N
MW290.34 g/mol
LogP0.85
Rot. Bonds2

About 4-[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]morpholine-2-carbonitrile

4-[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]morpholine-2-carbonitrile (PubChem CID 79676552) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is 4-[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]morpholine-2-carbonitrile.

Molecular Properties

Compound Name4-[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]morpholine-2-carbonitrile
PubChem CID79676552
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name4-[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]morpholine-2-carbonitrile
SMILESN#CC1CN(C(=O)c2sccc2C#CCCO)CCO1
InChIInChI=1S/C14H14N2O3S/c15-9-12-10-16(5-7-19-12)14(18)13-11(4-8-20-13)3-1-2-6-17/h4,8,12,17H,2,5-7,10H2
InChIKeyFDUYIKMMEJDVQG-UHFFFAOYSA-N
XLogP0.85
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3-chlorothiophene-2-carbonyl)morpholine-2-carbonitrile
CID 80644121
[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 55238777
(2,2-dimethylmorpholin-4-yl)-[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone
CID 63798502
[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 63798506
(2-ethylpiperidin-1-yl)-[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone
CID 63797281
3-[(2-cyanomorpholin-4-yl)methyl]thiophene-2-carboxylic acid
CID 79674635
(3,4-dimethylpiperazin-1-yl)-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
CID 63797704
4-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]morpholine-2-carbonitrile
CID 79670510
(4-ethyl-3-methylpiperazin-1-yl)-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
CID 63797863
3-(4-hydroxybut-1-ynyl)-N-(2-methyloxolan-3-yl)thiophene-2-carboxamide
CID 82736064
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 63797094
4-(3,5-dimethoxybenzoyl)morpholine-2-carbonitrile
CID 78945956

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]morpholine-2-carbonitrile?
The IUPAC name of 4-[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]morpholine-2-carbonitrile (CID 79676552) is 4-[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]morpholine-2-carbonitrile.
What is the SMILES notation for 4-[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]morpholine-2-carbonitrile?
The canonical SMILES for 4-[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]morpholine-2-carbonitrile is N#CC1CN(C(=O)c2sccc2C#CCCO)CCO1.
What is the InChIKey of 4-[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]morpholine-2-carbonitrile?
The InChIKey is FDUYIKMMEJDVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c15-9-12-10-16(5-7-19-12)14(18)13-11(4-8-20-13)3-1-2-6-17/h4,8,12,17H,2,5-7,10H2.
What are the key properties of 4-[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]morpholine-2-carbonitrile?
4-[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]morpholine-2-carbonitrile has a molecular weight of 290.34 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]morpholine-2-carbonitrile is sourced from PubChem (CID 79676552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).