(E)-4-amino-4-(1-benzothiophen-3-yl)but-2-enoic acid

C12H11NO2S — CID 116940938

IUPAC(E)-4-amino-4-(1-benzothiophen-3-yl)but-2-enoic acid
SMILESNC(/C=C/C(=O)O)c1csc2ccccc12
InChIInChI=1S/C12H11NO2S/c13-10(5-6-12(14)15)9-7-16-11-4-2-1-3-8(9)11/h1-7,10H,13H2,(H,14,15)/b6-5+
InChIKeyQYCYTHZGWUBRQR-AATRIKPKSA-N
MW233.29 g/mol
LogP2.54
Rot. Bonds3

About (E)-4-amino-4-(1-benzothiophen-3-yl)but-2-enoic acid

(E)-4-amino-4-(1-benzothiophen-3-yl)but-2-enoic acid (PubChem CID 116940938) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is (E)-4-amino-4-(1-benzothiophen-3-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-amino-4-(1-benzothiophen-3-yl)but-2-enoic acid
PubChem CID116940938
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Name(E)-4-amino-4-(1-benzothiophen-3-yl)but-2-enoic acid
SMILESNC(/C=C/C(=O)O)c1csc2ccccc12
InChIInChI=1S/C12H11NO2S/c13-10(5-6-12(14)15)9-7-16-11-4-2-1-3-8(9)11/h1-7,10H,13H2,(H,14,15)/b6-5+
InChIKeyQYCYTHZGWUBRQR-AATRIKPKSA-N
XLogP2.54
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(1-benzothiophen-3-yl)-3-hydroxypropanoic acid
CID 94550405
methyl 2-amino-2-(1-benzothiophen-3-yl)acetate;hydrochloride
CID 68972931
1-benzothiophen-3-yl(chloro)methanamine
CID 116947843
(2R)-2-amino-2-(1-benzothiophen-3-yl)ethanol
CID 94550401
(1S)-2-amino-1-(1-benzothiophen-3-yl)ethanol
CID 94550197
2-[2-amino-2-(1-benzothiophen-3-yl)ethoxy]acetamide
CID 61328580
5-amino-5-(1-benzothiophen-3-yl)pentan-2-one
CID 116940781
(R)-1-benzothiophen-3-yl(phenyl)methanol
CID 101489601
1-(1-benzothiophen-3-yl)-2-methylpropan-1-amine
CID 43150910
2-amino-2-(1-benzothiophen-3-yl)-N',N'-dimethylacetohydrazide
CID 116849870
4-(1-benzothiophen-3-yl)-3,4-dihydroxybutanamide
CID 171899320
(2S)-2-anilino-2-(1-benzothiophen-3-yl)acetic acid
CID 154462738

Frequently Asked Questions

What is the IUPAC name of (E)-4-amino-4-(1-benzothiophen-3-yl)but-2-enoic acid?
The IUPAC name of (E)-4-amino-4-(1-benzothiophen-3-yl)but-2-enoic acid (CID 116940938) is (E)-4-amino-4-(1-benzothiophen-3-yl)but-2-enoic acid.
What is the SMILES notation for (E)-4-amino-4-(1-benzothiophen-3-yl)but-2-enoic acid?
The canonical SMILES for (E)-4-amino-4-(1-benzothiophen-3-yl)but-2-enoic acid is NC(/C=C/C(=O)O)c1csc2ccccc12.
What is the InChIKey of (E)-4-amino-4-(1-benzothiophen-3-yl)but-2-enoic acid?
The InChIKey is QYCYTHZGWUBRQR-AATRIKPKSA-N. The full InChI is InChI=1S/C12H11NO2S/c13-10(5-6-12(14)15)9-7-16-11-4-2-1-3-8(9)11/h1-7,10H,13H2,(H,14,15)/b6-5+.
What are the key properties of (E)-4-amino-4-(1-benzothiophen-3-yl)but-2-enoic acid?
(E)-4-amino-4-(1-benzothiophen-3-yl)but-2-enoic acid has a molecular weight of 233.29 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-amino-4-(1-benzothiophen-3-yl)but-2-enoic acid is sourced from PubChem (CID 116940938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).