N-[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]but-2-ynamide

C12H13NOS — CID 125142184

IUPACN-[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]but-2-ynamide
SMILESCC#CC(=O)N[C@H]1CCCc2sccc21
InChIInChI=1S/C12H13NOS/c1-2-4-12(14)13-10-5-3-6-11-9(10)7-8-15-11/h7-8,10H,3,5-6H2,1H3,(H,13,14)/t10-/m0/s1
InChIKeyCYXUGNFCHAMNHB-JTQLQIEISA-N
MW219.31 g/mol
LogP2.27
Rot. Bonds1

About N-[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]but-2-ynamide

N-[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]but-2-ynamide (PubChem CID 125142184) has the molecular formula C12H13NOS and a molecular weight of 219.31 g/mol. Its IUPAC name is N-[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]but-2-ynamide.

Molecular Properties

Compound NameN-[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]but-2-ynamide
PubChem CID125142184
Molecular FormulaC12H13NOS
Molecular Weight219.31 g/mol
Exact Mass219.07
IUPAC NameN-[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]but-2-ynamide
SMILESCC#CC(=O)N[C@H]1CCCc2sccc21
InChIInChI=1S/C12H13NOS/c1-2-4-12(14)13-10-5-3-6-11-9(10)7-8-15-11/h7-8,10H,3,5-6H2,1H3,(H,13,14)/t10-/m0/s1
InChIKeyCYXUGNFCHAMNHB-JTQLQIEISA-N
XLogP2.27
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]but-2-ynamide with MolForge

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Related Compounds

2-amino-2-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propanamide
CID 62844385
2-amino-3,3,3-trifluoro-2-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propanamide
CID 79812112
2,2,2-trichloro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)acetamide
CID 13037002
2,2-difluoro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)acetamide
CID 103515455
propan-2-yl N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)carbamate
CID 116655659
(2S)-2-amino-3,3-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butanamide
CID 62844565
4-oxo-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoic acid
CID 62841859
N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)thiophene-2-carboxamide
CID 64593278
2-hydroxy-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide
CID 55126711
4-bromo-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide
CID 62844058
3-bromo-4-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide
CID 81472327
5-amino-2-fluoro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide
CID 62840249

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]but-2-ynamide?
The IUPAC name of N-[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]but-2-ynamide (CID 125142184) is N-[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]but-2-ynamide.
What is the SMILES notation for N-[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]but-2-ynamide?
The canonical SMILES for N-[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]but-2-ynamide is CC#CC(=O)N[C@H]1CCCc2sccc21.
What is the InChIKey of N-[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]but-2-ynamide?
The InChIKey is CYXUGNFCHAMNHB-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13NOS/c1-2-4-12(14)13-10-5-3-6-11-9(10)7-8-15-11/h7-8,10H,3,5-6H2,1H3,(H,13,14)/t10-/m0/s1.
What are the key properties of N-[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]but-2-ynamide?
N-[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]but-2-ynamide has a molecular weight of 219.31 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]but-2-ynamide is sourced from PubChem (CID 125142184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).