2-[4-(4-oxobut-1-enyl)thiophen-2-yl]acetic acid

C10H10O3S — CID 170481695

IUPAC2-[4-(4-oxobut-1-enyl)thiophen-2-yl]acetic acid
SMILESO=CCC=Cc1csc(CC(=O)O)c1
InChIInChI=1S/C10H10O3S/c11-4-2-1-3-8-5-9(14-7-8)6-10(12)13/h1,3-5,7H,2,6H2,(H,12,13)
InChIKeyAVAPGDOEBCOSBR-UHFFFAOYSA-N
MW210.25 g/mol
LogP1.98
Rot. Bonds5

About 2-[4-(4-oxobut-1-enyl)thiophen-2-yl]acetic acid

2-[4-(4-oxobut-1-enyl)thiophen-2-yl]acetic acid (PubChem CID 170481695) has the molecular formula C10H10O3S and a molecular weight of 210.25 g/mol. Its IUPAC name is 2-[4-(4-oxobut-1-enyl)thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-oxobut-1-enyl)thiophen-2-yl]acetic acid
PubChem CID170481695
Molecular FormulaC10H10O3S
Molecular Weight210.25 g/mol
Exact Mass210.04
IUPAC Name2-[4-(4-oxobut-1-enyl)thiophen-2-yl]acetic acid
SMILESO=CCC=Cc1csc(CC(=O)O)c1
InChIInChI=1S/C10H10O3S/c11-4-2-1-3-8-5-9(14-7-8)6-10(12)13/h1,3-5,7H,2,6H2,(H,12,13)
InChIKeyAVAPGDOEBCOSBR-UHFFFAOYSA-N
XLogP1.98
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]thiophen-2-yl]acetic acid
CID 169467331
2-[2-chloro-4-(4-oxobut-1-enyl)phenyl]acetic acid
CID 170482363
2-(4-hydroxythiophen-2-yl)acetic acid
CID 119087803
4-[5-(hydroxymethyl)thiophen-3-yl]but-3-enamide
CID 170797314
tert-butyl N-[4-(4-oxobut-1-enyl)thiophen-2-yl]carbamate
CID 170482783
2-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]acetic acid
CID 170802919
S-[3-[5-(hydroxymethyl)thiophen-3-yl]prop-2-enyl] ethanethioate
CID 169456613
2-(4-nitrothiophen-2-yl)acetic acid
CID 82405574
2,6-difluoro-4-(4-oxobut-1-enyl)benzoic acid
CID 170482401
4-[4-(methylamino)but-1-enyl]thiophene-2-carboxylic acid
CID 170495337
3-[5-(propan-2-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid
CID 76919025
2-[4-(3-bromo-1,2-dihydroxypropyl)thiophen-2-yl]acetic acid
CID 171859834

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-oxobut-1-enyl)thiophen-2-yl]acetic acid?
The IUPAC name of 2-[4-(4-oxobut-1-enyl)thiophen-2-yl]acetic acid (CID 170481695) is 2-[4-(4-oxobut-1-enyl)thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-oxobut-1-enyl)thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[4-(4-oxobut-1-enyl)thiophen-2-yl]acetic acid is O=CCC=Cc1csc(CC(=O)O)c1.
What is the InChIKey of 2-[4-(4-oxobut-1-enyl)thiophen-2-yl]acetic acid?
The InChIKey is AVAPGDOEBCOSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3S/c11-4-2-1-3-8-5-9(14-7-8)6-10(12)13/h1,3-5,7H,2,6H2,(H,12,13).
What are the key properties of 2-[4-(4-oxobut-1-enyl)thiophen-2-yl]acetic acid?
2-[4-(4-oxobut-1-enyl)thiophen-2-yl]acetic acid has a molecular weight of 210.25 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-oxobut-1-enyl)thiophen-2-yl]acetic acid is sourced from PubChem (CID 170481695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).