1-amino-1-thiophen-2-ylhept-6-yn-2-one

C11H13NOS — CID 116601549

IUPAC1-amino-1-thiophen-2-ylhept-6-yn-2-one
SMILESC#CCCCC(=O)C(N)c1cccs1
InChIInChI=1S/C11H13NOS/c1-2-3-4-6-9(13)11(12)10-7-5-8-14-10/h1,5,7-8,11H,3-4,6,12H2
InChIKeyXBEPNSOMJDULCJ-UHFFFAOYSA-N
MW207.30 g/mol
LogP2.12
Rot. Bonds5

About 1-amino-1-thiophen-2-ylhept-6-yn-2-one

1-amino-1-thiophen-2-ylhept-6-yn-2-one (PubChem CID 116601549) has the molecular formula C11H13NOS and a molecular weight of 207.30 g/mol. Its IUPAC name is 1-amino-1-thiophen-2-ylhept-6-yn-2-one.

Molecular Properties

Compound Name1-amino-1-thiophen-2-ylhept-6-yn-2-one
PubChem CID116601549
Molecular FormulaC11H13NOS
Molecular Weight207.30 g/mol
Exact Mass207.07
IUPAC Name1-amino-1-thiophen-2-ylhept-6-yn-2-one
SMILESC#CCCCC(=O)C(N)c1cccs1
InChIInChI=1S/C11H13NOS/c1-2-3-4-6-9(13)11(12)10-7-5-8-14-10/h1,5,7-8,11H,3-4,6,12H2
InChIKeyXBEPNSOMJDULCJ-UHFFFAOYSA-N
XLogP2.12
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-amino-6-methyl-1-thiophen-2-ylheptan-2-one
CID 116601583
1-amino-4-cyclopropyl-1-thiophen-2-ylbutan-2-one
CID 116601649
1-amino-5,5-dimethyl-1-thiophen-2-ylhexan-2-one
CID 116601453
1-amino-1-thiophen-2-ylpent-4-en-2-one
CID 116601434
1-amino-4-methyl-1-thiophen-2-ylhexan-2-one
CID 116601482
2-amino-2-thiophen-2-ylacetic acid;hydrochloride
CID 69120250
1-amino-1-thiophen-2-ylpropan-2-one
CID 55294508
1-amino-3-(5-chlorothiophen-2-yl)-1-thiophen-2-ylpropan-2-one
CID 116601595
2-amino-N,N-bis(2-amino-2-oxoethyl)-2-thiophen-2-ylacetamide
CID 113279235
(4R)-4-amino-4-thiophen-2-ylbutanoic acid
CID 28744265
4-amino-4-thiophen-2-ylbutanamide
CID 60860619
4-amino-4-thiophen-2-ylbutanoic acid
CID 21318673

Frequently Asked Questions

What is the IUPAC name of 1-amino-1-thiophen-2-ylhept-6-yn-2-one?
The IUPAC name of 1-amino-1-thiophen-2-ylhept-6-yn-2-one (CID 116601549) is 1-amino-1-thiophen-2-ylhept-6-yn-2-one.
What is the SMILES notation for 1-amino-1-thiophen-2-ylhept-6-yn-2-one?
The canonical SMILES for 1-amino-1-thiophen-2-ylhept-6-yn-2-one is C#CCCCC(=O)C(N)c1cccs1.
What is the InChIKey of 1-amino-1-thiophen-2-ylhept-6-yn-2-one?
The InChIKey is XBEPNSOMJDULCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS/c1-2-3-4-6-9(13)11(12)10-7-5-8-14-10/h1,5,7-8,11H,3-4,6,12H2.
What are the key properties of 1-amino-1-thiophen-2-ylhept-6-yn-2-one?
1-amino-1-thiophen-2-ylhept-6-yn-2-one has a molecular weight of 207.30 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-thiophen-2-ylhept-6-yn-2-one is sourced from PubChem (CID 116601549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).