(Z)-3-(1-benzothiophen-2-yl)but-2-enoic acid

C12H10O2S — CID 114910198

IUPAC(Z)-3-(1-benzothiophen-2-yl)but-2-enoic acid
SMILESC/C(=C/C(=O)O)c1cc2ccccc2s1
InChIInChI=1S/C12H10O2S/c1-8(6-12(13)14)11-7-9-4-2-3-5-10(9)15-11/h2-7H,1H3,(H,13,14)/b8-6-
InChIKeyGNUHQHCUKOUDOU-VURMDHGXSA-N
MW218.28 g/mol
LogP3.39
Rot. Bonds2

About (Z)-3-(1-benzothiophen-2-yl)but-2-enoic acid

(Z)-3-(1-benzothiophen-2-yl)but-2-enoic acid (PubChem CID 114910198) has the molecular formula C12H10O2S and a molecular weight of 218.28 g/mol. Its IUPAC name is (Z)-3-(1-benzothiophen-2-yl)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(1-benzothiophen-2-yl)but-2-enoic acid
PubChem CID114910198
Molecular FormulaC12H10O2S
Molecular Weight218.28 g/mol
Exact Mass218.04
IUPAC Name(Z)-3-(1-benzothiophen-2-yl)but-2-enoic acid
SMILESC/C(=C/C(=O)O)c1cc2ccccc2s1
InChIInChI=1S/C12H10O2S/c1-8(6-12(13)14)11-7-9-4-2-3-5-10(9)15-11/h2-7H,1H3,(H,13,14)/b8-6-
InChIKeyGNUHQHCUKOUDOU-VURMDHGXSA-N
XLogP3.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(1-benzothiophen-2-yl)-2-methylbut-2-en-1-one
CID 142740243
bis(1-benzothiophen-2-yl)methanone
CID 5330534
1-benzothiophen-2-yl(phenyl)methanone
CID 3842890
[5-(1-benzothiophene-2-carbonyl)thiophen-2-yl]-(1-benzothiophen-2-yl)methanone
CID 58875873
1-(1-benzothiophen-2-yl)propan-1-one;methanamine
CID 171632714
1-(1-benzothiophen-2-yl)-2-bromopropan-1-one
CID 142706834
[2-(1-benzothiophen-2-yl)-2-oxoethyl] acetate
CID 102589864
1-(1-benzothiophen-2-yl)ethanimine
CID 88963302
1-(1-benzothiophen-2-yl)-2,2-dichloroethanone
CID 141104208
1,5-bis(1-benzothiophen-2-yl)pentane-1,5-dione
CID 11850792
N,N-bis(prop-2-enyl)-1-benzothiophene-2-carboxamide
CID 78804826
benzamide;1-benzothiophene-2-carboxylic acid
CID 158859851

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1-benzothiophen-2-yl)but-2-enoic acid?
The IUPAC name of (Z)-3-(1-benzothiophen-2-yl)but-2-enoic acid (CID 114910198) is (Z)-3-(1-benzothiophen-2-yl)but-2-enoic acid.
What is the SMILES notation for (Z)-3-(1-benzothiophen-2-yl)but-2-enoic acid?
The canonical SMILES for (Z)-3-(1-benzothiophen-2-yl)but-2-enoic acid is C/C(=C/C(=O)O)c1cc2ccccc2s1.
What is the InChIKey of (Z)-3-(1-benzothiophen-2-yl)but-2-enoic acid?
The InChIKey is GNUHQHCUKOUDOU-VURMDHGXSA-N. The full InChI is InChI=1S/C12H10O2S/c1-8(6-12(13)14)11-7-9-4-2-3-5-10(9)15-11/h2-7H,1H3,(H,13,14)/b8-6-.
What are the key properties of (Z)-3-(1-benzothiophen-2-yl)but-2-enoic acid?
(Z)-3-(1-benzothiophen-2-yl)but-2-enoic acid has a molecular weight of 218.28 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1-benzothiophen-2-yl)but-2-enoic acid is sourced from PubChem (CID 114910198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).