2-(2-benzothiophen-1-yl)-4-(2,4-dichlorophenyl)but-2-enoic acid

C18H12Cl2O2S — CID 91187611

IUPAC2-(2-benzothiophen-1-yl)-4-(2,4-dichlorophenyl)but-2-enoic acid
SMILESO=C(O)C(=CCc1ccc(Cl)cc1Cl)c1scc2ccccc12
InChIInChI=1S/C18H12Cl2O2S/c19-13-7-5-11(16(20)9-13)6-8-15(18(21)22)17-14-4-2-1-3-12(14)10-23-17/h1-5,7-10H,6H2,(H,21,22)
InChIKeyREBFXRFOTIPNIF-UHFFFAOYSA-N
MW363.27 g/mol
LogP5.92
Rot. Bonds4

About 2-(2-benzothiophen-1-yl)-4-(2,4-dichlorophenyl)but-2-enoic acid

2-(2-benzothiophen-1-yl)-4-(2,4-dichlorophenyl)but-2-enoic acid (PubChem CID 91187611) has the molecular formula C18H12Cl2O2S and a molecular weight of 363.27 g/mol. Its IUPAC name is 2-(2-benzothiophen-1-yl)-4-(2,4-dichlorophenyl)but-2-enoic acid.

Molecular Properties

Compound Name2-(2-benzothiophen-1-yl)-4-(2,4-dichlorophenyl)but-2-enoic acid
PubChem CID91187611
Molecular FormulaC18H12Cl2O2S
Molecular Weight363.27 g/mol
Exact Mass361.99
IUPAC Name2-(2-benzothiophen-1-yl)-4-(2,4-dichlorophenyl)but-2-enoic acid
SMILESO=C(O)C(=CCc1ccc(Cl)cc1Cl)c1scc2ccccc12
InChIInChI=1S/C18H12Cl2O2S/c19-13-7-5-11(16(20)9-13)6-8-15(18(21)22)17-14-4-2-1-3-12(14)10-23-17/h1-5,7-10H,6H2,(H,21,22)
InChIKeyREBFXRFOTIPNIF-UHFFFAOYSA-N
XLogP5.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.27
LogP ≤ 55.92
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

2-(2,4-dichlorophenyl)acetaldehyde
CID 15948879
4-[2-benzothiophen-1-yl-[(2,4-dichlorophenyl)diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one
CID 142981119
(E)-3-[3-[(2,4-dichlorophenyl)methyl]-2H-isoindol-1-yl]prop-2-enoic acid
CID 11617163
(Z)-3-(2,4-dichlorophenyl)-2-phenylprop-2-enoic acid
CID 43132115
1-(2,4-dichlorophenyl)-3-methyl-3-phenylbutan-2-one
CID 63409988
N-[2-(2,4-dichlorophenyl)ethyl]-2-(naphthalen-1-ylamino)-1,3-thiazole-4-carboxamide
CID 5205911
2-[(2,4-dichlorophenyl)methoxy]-1-hydroxyisoquinolin-3-one
CID 170913910
N-[(2,4-dichlorophenyl)methyl]-2-[methylsulfonyl(naphthalen-1-yl)amino]acetamide
CID 51343008
N-benzyl-2-[(2,4-dichlorophenyl)methylamino]acetamide
CID 60647537
2-[carboxymethyl-[(2,4-dichlorophenyl)methyl]amino]acetic acid
CID 55246702
2-(2,4-dichlorophenyl)ethanethial
CID 87622266
1-(1-benzothiophen-7-yl)-2-(2,4-dichlorophenyl)ethanone
CID 81153455

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzothiophen-1-yl)-4-(2,4-dichlorophenyl)but-2-enoic acid?
The IUPAC name of 2-(2-benzothiophen-1-yl)-4-(2,4-dichlorophenyl)but-2-enoic acid (CID 91187611) is 2-(2-benzothiophen-1-yl)-4-(2,4-dichlorophenyl)but-2-enoic acid.
What is the SMILES notation for 2-(2-benzothiophen-1-yl)-4-(2,4-dichlorophenyl)but-2-enoic acid?
The canonical SMILES for 2-(2-benzothiophen-1-yl)-4-(2,4-dichlorophenyl)but-2-enoic acid is O=C(O)C(=CCc1ccc(Cl)cc1Cl)c1scc2ccccc12.
What is the InChIKey of 2-(2-benzothiophen-1-yl)-4-(2,4-dichlorophenyl)but-2-enoic acid?
The InChIKey is REBFXRFOTIPNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2O2S/c19-13-7-5-11(16(20)9-13)6-8-15(18(21)22)17-14-4-2-1-3-12(14)10-23-17/h1-5,7-10H,6H2,(H,21,22).
What are the key properties of 2-(2-benzothiophen-1-yl)-4-(2,4-dichlorophenyl)but-2-enoic acid?
2-(2-benzothiophen-1-yl)-4-(2,4-dichlorophenyl)but-2-enoic acid has a molecular weight of 363.27 g/mol, XLogP of 5.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzothiophen-1-yl)-4-(2,4-dichlorophenyl)but-2-enoic acid is sourced from PubChem (CID 91187611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).