(E)-4-[1-benzothiophen-3-ylmethyl(methyl)amino]but-2-enoic acid

C14H15NO2S — CID 115237240

IUPAC(E)-4-[1-benzothiophen-3-ylmethyl(methyl)amino]but-2-enoic acid
SMILESCN(C/C=C/C(=O)O)Cc1csc2ccccc12
InChIInChI=1S/C14H15NO2S/c1-15(8-4-7-14(16)17)9-11-10-18-13-6-3-2-5-12(11)13/h2-7,10H,8-9H2,1H3,(H,16,17)/b7-4+
InChIKeyXLTRLOZNSKXDCN-QPJJXVBHSA-N
MW261.35 g/mol
LogP2.97
Rot. Bonds5

About (E)-4-[1-benzothiophen-3-ylmethyl(methyl)amino]but-2-enoic acid

(E)-4-[1-benzothiophen-3-ylmethyl(methyl)amino]but-2-enoic acid (PubChem CID 115237240) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is (E)-4-[1-benzothiophen-3-ylmethyl(methyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[1-benzothiophen-3-ylmethyl(methyl)amino]but-2-enoic acid
PubChem CID115237240
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name(E)-4-[1-benzothiophen-3-ylmethyl(methyl)amino]but-2-enoic acid
SMILESCN(C/C=C/C(=O)O)Cc1csc2ccccc12
InChIInChI=1S/C14H15NO2S/c1-15(8-4-7-14(16)17)9-11-10-18-13-6-3-2-5-12(11)13/h2-7,10H,8-9H2,1H3,(H,16,17)/b7-4+
InChIKeyXLTRLOZNSKXDCN-QPJJXVBHSA-N
XLogP2.97
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[1-benzothiophen-3-ylmethyl(methyl)amino]propanoic acid;hydrochloride
CID 172907533
[1-benzothiophen-3-ylmethyl(methyl)amino]methanol
CID 115229231
3-[1-benzothiophen-3-ylmethyl(methyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 138045748
N-(1-benzothiophen-3-ylmethyl)-N-methyl-2-oxoacetamide
CID 115166467
1-(1-benzothiophen-3-ylmethyl)-1,3-dimethylurea
CID 115169299
2-[[1-benzothiophen-3-ylmethyl(methyl)amino]methyl]aniline
CID 63737039
N-(1-benzothiophen-3-ylmethyl)-2,2,2-trifluoro-N-methylethanamine
CID 115257994
N-(1-benzothiophen-3-ylmethyl)-1-cyano-N-methylformamide
CID 115172418
N-(1-benzothiophen-3-ylmethyl)-N,4-dimethylpentanamide
CID 86990643
methyl 4-[[1-benzothiophen-3-ylmethyl(methyl)amino]methyl]benzoate
CID 55703451
4-[methyl(thiophen-3-ylmethyl)amino]but-2-enoic acid
CID 76940528
N-(1-benzothiophen-3-ylmethyl)-2-hydroxy-N-methylbenzamide
CID 75414970

Frequently Asked Questions

What is the IUPAC name of (E)-4-[1-benzothiophen-3-ylmethyl(methyl)amino]but-2-enoic acid?
The IUPAC name of (E)-4-[1-benzothiophen-3-ylmethyl(methyl)amino]but-2-enoic acid (CID 115237240) is (E)-4-[1-benzothiophen-3-ylmethyl(methyl)amino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[1-benzothiophen-3-ylmethyl(methyl)amino]but-2-enoic acid?
The canonical SMILES for (E)-4-[1-benzothiophen-3-ylmethyl(methyl)amino]but-2-enoic acid is CN(C/C=C/C(=O)O)Cc1csc2ccccc12.
What is the InChIKey of (E)-4-[1-benzothiophen-3-ylmethyl(methyl)amino]but-2-enoic acid?
The InChIKey is XLTRLOZNSKXDCN-QPJJXVBHSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-15(8-4-7-14(16)17)9-11-10-18-13-6-3-2-5-12(11)13/h2-7,10H,8-9H2,1H3,(H,16,17)/b7-4+.
What are the key properties of (E)-4-[1-benzothiophen-3-ylmethyl(methyl)amino]but-2-enoic acid?
(E)-4-[1-benzothiophen-3-ylmethyl(methyl)amino]but-2-enoic acid has a molecular weight of 261.35 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[1-benzothiophen-3-ylmethyl(methyl)amino]but-2-enoic acid is sourced from PubChem (CID 115237240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).