3-(but-2-ynylamino)-5-thiophen-2-ylcyclohex-2-en-1-one

C14H15NOS — CID 10944699

IUPAC3-(but-2-ynylamino)-5-thiophen-2-ylcyclohex-2-en-1-one
SMILESCC#CCNC1=CC(=O)CC(c2cccs2)C1
InChIInChI=1S/C14H15NOS/c1-2-3-6-15-12-8-11(9-13(16)10-12)14-5-4-7-17-14/h4-5,7,10-11,15H,6,8-9H2,1H3
InChIKeyCIPWWCSZRGTZSF-UHFFFAOYSA-N
MW245.35 g/mol
LogP2.69
Rot. Bonds3

About 3-(but-2-ynylamino)-5-thiophen-2-ylcyclohex-2-en-1-one

3-(but-2-ynylamino)-5-thiophen-2-ylcyclohex-2-en-1-one (PubChem CID 10944699) has the molecular formula C14H15NOS and a molecular weight of 245.35 g/mol. Its IUPAC name is 3-(but-2-ynylamino)-5-thiophen-2-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(but-2-ynylamino)-5-thiophen-2-ylcyclohex-2-en-1-one
PubChem CID10944699
Molecular FormulaC14H15NOS
Molecular Weight245.35 g/mol
Exact Mass245.09
IUPAC Name3-(but-2-ynylamino)-5-thiophen-2-ylcyclohex-2-en-1-one
SMILESCC#CCNC1=CC(=O)CC(c2cccs2)C1
InChIInChI=1S/C14H15NOS/c1-2-3-6-15-12-8-11(9-13(16)10-12)14-5-4-7-17-14/h4-5,7,10-11,15H,6,8-9H2,1H3
InChIKeyCIPWWCSZRGTZSF-UHFFFAOYSA-N
XLogP2.69
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(but-2-ynylamino)-5-thiophen-2-ylcyclohex-2-en-1-one?
The IUPAC name of 3-(but-2-ynylamino)-5-thiophen-2-ylcyclohex-2-en-1-one (CID 10944699) is 3-(but-2-ynylamino)-5-thiophen-2-ylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(but-2-ynylamino)-5-thiophen-2-ylcyclohex-2-en-1-one?
The canonical SMILES for 3-(but-2-ynylamino)-5-thiophen-2-ylcyclohex-2-en-1-one is CC#CCNC1=CC(=O)CC(c2cccs2)C1.
What is the InChIKey of 3-(but-2-ynylamino)-5-thiophen-2-ylcyclohex-2-en-1-one?
The InChIKey is CIPWWCSZRGTZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NOS/c1-2-3-6-15-12-8-11(9-13(16)10-12)14-5-4-7-17-14/h4-5,7,10-11,15H,6,8-9H2,1H3.
What are the key properties of 3-(but-2-ynylamino)-5-thiophen-2-ylcyclohex-2-en-1-one?
3-(but-2-ynylamino)-5-thiophen-2-ylcyclohex-2-en-1-one has a molecular weight of 245.35 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(but-2-ynylamino)-5-thiophen-2-ylcyclohex-2-en-1-one is sourced from PubChem (CID 10944699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).