(2-ethylmorpholin-4-yl)-[5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]methanone

C16H21NO3S — CID 79977177

IUPAC(2-ethylmorpholin-4-yl)-[5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]methanone
SMILESCCC1CN(C(=O)c2cc(C)c(C#CCCO)s2)CCO1
InChIInChI=1S/C16H21NO3S/c1-3-13-11-17(7-9-20-13)16(19)15-10-12(2)14(21-15)6-4-5-8-18/h10,13,18H,3,5,7-9,11H2,1-2H3
InChIKeyFSJZTTUNPRDNND-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.04
Rot. Bonds3

About (2-ethylmorpholin-4-yl)-[5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]methanone

(2-ethylmorpholin-4-yl)-[5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]methanone (PubChem CID 79977177) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is (2-ethylmorpholin-4-yl)-[5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]methanone.

Molecular Properties

Compound Name(2-ethylmorpholin-4-yl)-[5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]methanone
PubChem CID79977177
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Name(2-ethylmorpholin-4-yl)-[5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]methanone
SMILESCCC1CN(C(=O)c2cc(C)c(C#CCCO)s2)CCO1
InChIInChI=1S/C16H21NO3S/c1-3-13-11-17(7-9-20-13)16(19)15-10-12(2)14(21-15)6-4-5-8-18/h10,13,18H,3,5,7-9,11H2,1-2H3
InChIKeyFSJZTTUNPRDNND-UHFFFAOYSA-N
XLogP2.04
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.04
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

[5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]-(3-methylpyrrolidin-1-yl)methanone
CID 79982089
[5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]-(3-hydroxypiperidin-1-yl)methanone
CID 79981421
[3-(2-hydroxyethyl)piperidin-1-yl]-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]methanone
CID 107228516
[5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(2-ethylmorpholin-4-yl)methanone
CID 61074607
[2-(hydroxymethyl)morpholin-4-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 103804091
5-(4-hydroxybut-1-ynyl)-4-methyl-N-(3-methylpentan-3-yl)thiophene-2-carboxamide
CID 106331042
5-(4-hydroxybut-1-ynyl)-N,4-dimethyl-N-propylthiophene-2-carboxamide
CID 79981780
[5-(3-aminoprop-1-ynyl)-4-methylthiophen-2-yl]-(4-ethylpiperazin-1-yl)methanone
CID 79990208
5-(4-hydroxybut-1-ynyl)-4-methyl-N-(oxan-3-yl)thiophene-2-carboxamide
CID 79990009
(4-bromo-3-methylphenyl)-(2-ethylmorpholin-4-yl)methanone
CID 112705730
3-(2-ethylmorpholine-4-carbonyl)benzoic acid
CID 43563067
1-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]piperidine-2-carboxamide
CID 79978488

Frequently Asked Questions

What is the IUPAC name of (2-ethylmorpholin-4-yl)-[5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]methanone?
The IUPAC name of (2-ethylmorpholin-4-yl)-[5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]methanone (CID 79977177) is (2-ethylmorpholin-4-yl)-[5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]methanone.
What is the SMILES notation for (2-ethylmorpholin-4-yl)-[5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]methanone?
The canonical SMILES for (2-ethylmorpholin-4-yl)-[5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]methanone is CCC1CN(C(=O)c2cc(C)c(C#CCCO)s2)CCO1.
What is the InChIKey of (2-ethylmorpholin-4-yl)-[5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]methanone?
The InChIKey is FSJZTTUNPRDNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-3-13-11-17(7-9-20-13)16(19)15-10-12(2)14(21-15)6-4-5-8-18/h10,13,18H,3,5,7-9,11H2,1-2H3.
What are the key properties of (2-ethylmorpholin-4-yl)-[5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]methanone?
(2-ethylmorpholin-4-yl)-[5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]methanone has a molecular weight of 307.42 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylmorpholin-4-yl)-[5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]methanone is sourced from PubChem (CID 79977177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).