1-[3-(ethylideneamino)-5-(3-methylpent-1-ynyl)thiophen-2-yl]ethanone

C14H17NOS — CID 71172934

IUPAC1-[3-(ethylideneamino)-5-(3-methylpent-1-ynyl)thiophen-2-yl]ethanone
SMILESC/C=N/c1cc(C#CC(C)CC)sc1C(C)=O
InChIInChI=1S/C14H17NOS/c1-5-10(3)7-8-12-9-13(15-6-2)14(17-12)11(4)16/h6,9-10H,5H2,1-4H3/b15-6+
InChIKeyNHQVPRXLFDPCQJ-GIDUJCDVSA-N
MW247.36 g/mol
LogP4.07
Rot. Bonds3

About 1-[3-(ethylideneamino)-5-(3-methylpent-1-ynyl)thiophen-2-yl]ethanone

1-[3-(ethylideneamino)-5-(3-methylpent-1-ynyl)thiophen-2-yl]ethanone (PubChem CID 71172934) has the molecular formula C14H17NOS and a molecular weight of 247.36 g/mol. Its IUPAC name is 1-[3-(ethylideneamino)-5-(3-methylpent-1-ynyl)thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-(ethylideneamino)-5-(3-methylpent-1-ynyl)thiophen-2-yl]ethanone
PubChem CID71172934
Molecular FormulaC14H17NOS
Molecular Weight247.36 g/mol
Exact Mass247.10
IUPAC Name1-[3-(ethylideneamino)-5-(3-methylpent-1-ynyl)thiophen-2-yl]ethanone
SMILESC/C=N/c1cc(C#CC(C)CC)sc1C(C)=O
InChIInChI=1S/C14H17NOS/c1-5-10(3)7-8-12-9-13(15-6-2)14(17-12)11(4)16/h6,9-10H,5H2,1-4H3/b15-6+
InChIKeyNHQVPRXLFDPCQJ-GIDUJCDVSA-N
XLogP4.07
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(ethylideneamino)-5-(3-methylpent-1-ynyl)thiophen-2-yl]ethanone?
The IUPAC name of 1-[3-(ethylideneamino)-5-(3-methylpent-1-ynyl)thiophen-2-yl]ethanone (CID 71172934) is 1-[3-(ethylideneamino)-5-(3-methylpent-1-ynyl)thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[3-(ethylideneamino)-5-(3-methylpent-1-ynyl)thiophen-2-yl]ethanone?
The canonical SMILES for 1-[3-(ethylideneamino)-5-(3-methylpent-1-ynyl)thiophen-2-yl]ethanone is C/C=N/c1cc(C#CC(C)CC)sc1C(C)=O.
What is the InChIKey of 1-[3-(ethylideneamino)-5-(3-methylpent-1-ynyl)thiophen-2-yl]ethanone?
The InChIKey is NHQVPRXLFDPCQJ-GIDUJCDVSA-N. The full InChI is InChI=1S/C14H17NOS/c1-5-10(3)7-8-12-9-13(15-6-2)14(17-12)11(4)16/h6,9-10H,5H2,1-4H3/b15-6+.
What are the key properties of 1-[3-(ethylideneamino)-5-(3-methylpent-1-ynyl)thiophen-2-yl]ethanone?
1-[3-(ethylideneamino)-5-(3-methylpent-1-ynyl)thiophen-2-yl]ethanone has a molecular weight of 247.36 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(ethylideneamino)-5-(3-methylpent-1-ynyl)thiophen-2-yl]ethanone is sourced from PubChem (CID 71172934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).