4-(1-benzothiophen-2-yl)but-3-ynamide

C12H9NOS — CID 170473168

IUPAC4-(1-benzothiophen-2-yl)but-3-ynamide
SMILESNC(=O)CC#Cc1cc2ccccc2s1
InChIInChI=1S/C12H9NOS/c13-12(14)7-3-5-10-8-9-4-1-2-6-11(9)15-10/h1-2,4,6,8H,7H2,(H2,13,14)
InChIKeySOYJFOWVWMWVRM-UHFFFAOYSA-N
MW215.28 g/mol
LogP2.13
Rot. Bonds1

About 4-(1-benzothiophen-2-yl)but-3-ynamide

4-(1-benzothiophen-2-yl)but-3-ynamide (PubChem CID 170473168) has the molecular formula C12H9NOS and a molecular weight of 215.28 g/mol. Its IUPAC name is 4-(1-benzothiophen-2-yl)but-3-ynamide.

Molecular Properties

Compound Name4-(1-benzothiophen-2-yl)but-3-ynamide
PubChem CID170473168
Molecular FormulaC12H9NOS
Molecular Weight215.28 g/mol
Exact Mass215.04
IUPAC Name4-(1-benzothiophen-2-yl)but-3-ynamide
SMILESNC(=O)CC#Cc1cc2ccccc2s1
InChIInChI=1S/C12H9NOS/c13-12(14)7-3-5-10-8-9-4-1-2-6-11(9)15-10/h1-2,4,6,8H,7H2,(H2,13,14)
InChIKeySOYJFOWVWMWVRM-UHFFFAOYSA-N
XLogP2.13
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(1-benzothiophen-2-yl)prop-2-yn-1-ol
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2,6-bis[2-(1-benzothiophen-2-yl)ethynyl]thieno[2,3-f][1]benzothiole
CID 58131911
4-phenanthren-9-ylbut-3-ynamide
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4-(1-benzothiophen-3-yl)but-3-ynamide
CID 170473170
4-[2-[5-[2-(1-benzothiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]phenol
CID 134106427
2-[2-(4-bromophenyl)ethynyl]-1-benzothiophene
CID 3808770
N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;hydrochloride
CID 22097845
bis(1-benzothiophen-2-yl)methanone
CID 5330534
2-[2-[(1E,3Z,5E,7Z)-2,5,7,8-tetrakis(1-benzothiophen-2-yl)-3,4,6-tris[2-(1-benzothiophen-2-yl)ethynyl]cycloocta-1,3,5,7-tetraen-1-yl]ethynyl]-1-benzothiophene
CID 101073097
1-benzothiophene-2-carbothioamide
CID 15166169
3-(1-benzothiophen-2-yl)prop-2-enamide
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1-(1-benzothiophen-2-yl)propan-1-one;methanamine
CID 171632714

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-2-yl)but-3-ynamide?
The IUPAC name of 4-(1-benzothiophen-2-yl)but-3-ynamide (CID 170473168) is 4-(1-benzothiophen-2-yl)but-3-ynamide.
What is the SMILES notation for 4-(1-benzothiophen-2-yl)but-3-ynamide?
The canonical SMILES for 4-(1-benzothiophen-2-yl)but-3-ynamide is NC(=O)CC#Cc1cc2ccccc2s1.
What is the InChIKey of 4-(1-benzothiophen-2-yl)but-3-ynamide?
The InChIKey is SOYJFOWVWMWVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NOS/c13-12(14)7-3-5-10-8-9-4-1-2-6-11(9)15-10/h1-2,4,6,8H,7H2,(H2,13,14).
What are the key properties of 4-(1-benzothiophen-2-yl)but-3-ynamide?
4-(1-benzothiophen-2-yl)but-3-ynamide has a molecular weight of 215.28 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-2-yl)but-3-ynamide is sourced from PubChem (CID 170473168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).