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

C17H23NO2S — CID 79690949

IUPAC[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]-(4-propylazepan-1-yl)methanone
SMILESCCCC1CCCN(C(=O)c2csc(C#CCO)c2)CC1
InChIInChI=1S/C17H23NO2S/c1-2-5-14-6-3-9-18(10-8-14)17(20)15-12-16(21-13-15)7-4-11-19/h12-14,19H,2-3,5-6,8-11H2,1H3
InChIKeyIGOQDKLFQBEKIF-UHFFFAOYSA-N
MW305.44 g/mol
LogP3.13
Rot. Bonds3

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

[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]-(4-propylazepan-1-yl)methanone (PubChem CID 79690949) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is [5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]-(4-propylazepan-1-yl)methanone.

Molecular Properties

Compound Name[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]-(4-propylazepan-1-yl)methanone
PubChem CID79690949
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC Name[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]-(4-propylazepan-1-yl)methanone
SMILESCCCC1CCCN(C(=O)c2csc(C#CCO)c2)CC1
InChIInChI=1S/C17H23NO2S/c1-2-5-14-6-3-9-18(10-8-14)17(20)15-12-16(21-13-15)7-4-11-19/h12-14,19H,2-3,5-6,8-11H2,1H3
InChIKeyIGOQDKLFQBEKIF-UHFFFAOYSA-N
XLogP3.13
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 53.13
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

[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]-(4-propylpiperidin-1-yl)methanone
CID 79696297
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(4-ethylpiperidin-1-yl)methanone
CID 79683936
1-[5-(3-hydroxyprop-1-ynyl)thiophene-3-carbonyl]piperidine-4-carboxamide
CID 79692820
(4-hydroxy-3-methylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone
CID 114680666
(5-bromothiophen-3-yl)-(4-propylpiperidin-1-yl)methanone
CID 62204901
(3,4-dimethylpyrrolidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone
CID 79696793
[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 79696818
4-[5-(3-hydroxyprop-1-ynyl)thiophene-3-carbonyl]-1-methyl-1,4-diazepan-2-one
CID 102891727
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone
CID 107225221
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 79683796
(3-chlorophenyl)-(4-propylazepan-1-yl)methanone
CID 142181487
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

Frequently Asked Questions

What is the IUPAC name of [5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]-(4-propylazepan-1-yl)methanone?
The IUPAC name of [5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]-(4-propylazepan-1-yl)methanone (CID 79690949) is [5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]-(4-propylazepan-1-yl)methanone.
What is the SMILES notation for [5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]-(4-propylazepan-1-yl)methanone?
The canonical SMILES for [5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]-(4-propylazepan-1-yl)methanone is CCCC1CCCN(C(=O)c2csc(C#CCO)c2)CC1.
What is the InChIKey of [5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]-(4-propylazepan-1-yl)methanone?
The InChIKey is IGOQDKLFQBEKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2S/c1-2-5-14-6-3-9-18(10-8-14)17(20)15-12-16(21-13-15)7-4-11-19/h12-14,19H,2-3,5-6,8-11H2,1H3.
What are the key properties of [5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]-(4-propylazepan-1-yl)methanone?
[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]-(4-propylazepan-1-yl)methanone has a molecular weight of 305.44 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]-(4-propylazepan-1-yl)methanone is sourced from PubChem (CID 79690949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).