[5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(2-ethylazepan-1-yl)methanone

C16H22N2OS — CID 104691242

IUPAC[5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(2-ethylazepan-1-yl)methanone
SMILESCCC1CCCCCN1C(=O)c1ccc(C#CCN)s1
InChIInChI=1S/C16H22N2OS/c1-2-13-7-4-3-5-12-18(13)16(19)15-10-9-14(20-15)8-6-11-17/h9-10,13H,2-5,7,11-12,17H2,1H3
InChIKeySIMMJLLLWQBZDF-UHFFFAOYSA-N
MW290.43 g/mol
LogP2.85
Rot. Bonds2

About [5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(2-ethylazepan-1-yl)methanone

[5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(2-ethylazepan-1-yl)methanone (PubChem CID 104691242) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is [5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(2-ethylazepan-1-yl)methanone.

Molecular Properties

Compound Name[5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(2-ethylazepan-1-yl)methanone
PubChem CID104691242
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name[5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(2-ethylazepan-1-yl)methanone
SMILESCCC1CCCCCN1C(=O)c1ccc(C#CCN)s1
InChIInChI=1S/C16H22N2OS/c1-2-13-7-4-3-5-12-18(13)16(19)15-10-9-14(20-15)8-6-11-17/h9-10,13H,2-5,7,11-12,17H2,1H3
InChIKeySIMMJLLLWQBZDF-UHFFFAOYSA-N
XLogP2.85
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.85
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

(2-ethylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
CID 61077088
(2-ethylpyrrolidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone
CID 61077090
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(2-ethylazepan-1-yl)methanone
CID 104691240
[3-(3-aminoprop-1-ynyl)phenyl]-(2-ethylazepan-1-yl)methanone
CID 104691238
3-[5-[(2-ethylazepan-1-yl)methyl]thiophen-2-yl]prop-2-yn-1-amine
CID 104691406
[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(2-ethylpiperidin-1-yl)methanone
CID 60821735
[5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(3-methoxypyrrolidin-1-yl)methanone
CID 103537075
[4-[(2S)-2-ethylpiperidine-1-carbonyl]phenyl]-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 1087323
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 79683546
[5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
CID 63154784
[5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(2-ethylmorpholin-4-yl)methanone
CID 61074607
[4-(3-aminoprop-1-ynyl)phenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636809

Frequently Asked Questions

What is the IUPAC name of [5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(2-ethylazepan-1-yl)methanone?
The IUPAC name of [5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(2-ethylazepan-1-yl)methanone (CID 104691242) is [5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(2-ethylazepan-1-yl)methanone.
What is the SMILES notation for [5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(2-ethylazepan-1-yl)methanone?
The canonical SMILES for [5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(2-ethylazepan-1-yl)methanone is CCC1CCCCCN1C(=O)c1ccc(C#CCN)s1.
What is the InChIKey of [5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(2-ethylazepan-1-yl)methanone?
The InChIKey is SIMMJLLLWQBZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-2-13-7-4-3-5-12-18(13)16(19)15-10-9-14(20-15)8-6-11-17/h9-10,13H,2-5,7,11-12,17H2,1H3.
What are the key properties of [5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(2-ethylazepan-1-yl)methanone?
[5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(2-ethylazepan-1-yl)methanone has a molecular weight of 290.43 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(2-ethylazepan-1-yl)methanone is sourced from PubChem (CID 104691242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).