N-but-3-ynyl-1-benzothiophen-7-amine

C12H11NS — CID 130609409

IUPACN-but-3-ynyl-1-benzothiophen-7-amine
SMILESC#CCCNc1cccc2ccsc12
InChIInChI=1S/C12H11NS/c1-2-3-8-13-11-6-4-5-10-7-9-14-12(10)11/h1,4-7,9,13H,3,8H2
InChIKeyDFJABZNPVORBRD-UHFFFAOYSA-N
MW201.29 g/mol
LogP3.34
Rot. Bonds3

About N-but-3-ynyl-1-benzothiophen-7-amine

N-but-3-ynyl-1-benzothiophen-7-amine (PubChem CID 130609409) has the molecular formula C12H11NS and a molecular weight of 201.29 g/mol. Its IUPAC name is N-but-3-ynyl-1-benzothiophen-7-amine.

Molecular Properties

Compound NameN-but-3-ynyl-1-benzothiophen-7-amine
PubChem CID130609409
Molecular FormulaC12H11NS
Molecular Weight201.29 g/mol
Exact Mass201.06
IUPAC NameN-but-3-ynyl-1-benzothiophen-7-amine
SMILESC#CCCNc1cccc2ccsc12
InChIInChI=1S/C12H11NS/c1-2-3-8-13-11-6-4-5-10-7-9-14-12(10)11/h1,4-7,9,13H,3,8H2
InChIKeyDFJABZNPVORBRD-UHFFFAOYSA-N
XLogP3.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-but-3-ynyl-1-benzothiophen-7-amine?
The IUPAC name of N-but-3-ynyl-1-benzothiophen-7-amine (CID 130609409) is N-but-3-ynyl-1-benzothiophen-7-amine.
What is the SMILES notation for N-but-3-ynyl-1-benzothiophen-7-amine?
The canonical SMILES for N-but-3-ynyl-1-benzothiophen-7-amine is C#CCCNc1cccc2ccsc12.
What is the InChIKey of N-but-3-ynyl-1-benzothiophen-7-amine?
The InChIKey is DFJABZNPVORBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NS/c1-2-3-8-13-11-6-4-5-10-7-9-14-12(10)11/h1,4-7,9,13H,3,8H2.
What are the key properties of N-but-3-ynyl-1-benzothiophen-7-amine?
N-but-3-ynyl-1-benzothiophen-7-amine has a molecular weight of 201.29 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-ynyl-1-benzothiophen-7-amine is sourced from PubChem (CID 130609409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).