(E)-3-[4-(3-oxoprop-1-enyl)thiophen-2-yl]prop-2-enoic acid

C10H8O3S — CID 169459268

IUPAC(E)-3-[4-(3-oxoprop-1-enyl)thiophen-2-yl]prop-2-enoic acid
SMILESO=CC=Cc1csc(/C=C/C(=O)O)c1
InChIInChI=1S/C10H8O3S/c11-5-1-2-8-6-9(14-7-8)3-4-10(12)13/h1-7H,(H,12,13)/b2-1?,4-3+
InChIKeyYYOKOZCHDXQYHI-JJNOFAKTSA-N
MW208.24 g/mol
LogP2.06
Rot. Bonds4

About (E)-3-[4-(3-oxoprop-1-enyl)thiophen-2-yl]prop-2-enoic acid

(E)-3-[4-(3-oxoprop-1-enyl)thiophen-2-yl]prop-2-enoic acid (PubChem CID 169459268) has the molecular formula C10H8O3S and a molecular weight of 208.24 g/mol. Its IUPAC name is (E)-3-[4-(3-oxoprop-1-enyl)thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(3-oxoprop-1-enyl)thiophen-2-yl]prop-2-enoic acid
PubChem CID169459268
Molecular FormulaC10H8O3S
Molecular Weight208.24 g/mol
Exact Mass208.02
IUPAC Name(E)-3-[4-(3-oxoprop-1-enyl)thiophen-2-yl]prop-2-enoic acid
SMILESO=CC=Cc1csc(/C=C/C(=O)O)c1
InChIInChI=1S/C10H8O3S/c11-5-1-2-8-6-9(14-7-8)3-4-10(12)13/h1-7H,(H,12,13)/b2-1?,4-3+
InChIKeyYYOKOZCHDXQYHI-JJNOFAKTSA-N
XLogP2.06
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-chlorothiophen-2-yl)prop-2-enoic acid
CID 22266172
(E)-3-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]prop-2-enoic acid
CID 170803319
(E)-3-(3,4-difluorophenyl)prop-2-enal;(E)-3-(3,4-difluorophenyl)prop-2-enoic acid
CID 160530317
(E)-3-(5-nitrothiophen-3-yl)prop-2-enoic acid
CID 12666429
3-[4-(cyclobutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79692105
(E)-3-[4-(3-amino-1,2-dihydroxy-3-oxopropyl)thiophen-2-yl]prop-2-enoic acid
CID 171868424
3-[4-(tert-butylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79684255
(E)-3-[5-[(E)-2-(2-acetamido-3H-1,3-thiazol-2-yl)ethenyl]thiophen-3-yl]prop-2-enoic acid
CID 87522818
3-[4-[bis(2-methoxyethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79690979
(E)-3-[5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 106673651
3-[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid
CID 79690100
3-[5-[(4-oxo-1-pyridinyl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76975584

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(3-oxoprop-1-enyl)thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(3-oxoprop-1-enyl)thiophen-2-yl]prop-2-enoic acid (CID 169459268) is (E)-3-[4-(3-oxoprop-1-enyl)thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(3-oxoprop-1-enyl)thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(3-oxoprop-1-enyl)thiophen-2-yl]prop-2-enoic acid is O=CC=Cc1csc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[4-(3-oxoprop-1-enyl)thiophen-2-yl]prop-2-enoic acid?
The InChIKey is YYOKOZCHDXQYHI-JJNOFAKTSA-N. The full InChI is InChI=1S/C10H8O3S/c11-5-1-2-8-6-9(14-7-8)3-4-10(12)13/h1-7H,(H,12,13)/b2-1?,4-3+.
What are the key properties of (E)-3-[4-(3-oxoprop-1-enyl)thiophen-2-yl]prop-2-enoic acid?
(E)-3-[4-(3-oxoprop-1-enyl)thiophen-2-yl]prop-2-enoic acid has a molecular weight of 208.24 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(3-oxoprop-1-enyl)thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 169459268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).