(E)-3-[5-[(E)-2-carboxyprop-1-enyl]thiophen-2-yl]-2-methylprop-2-enoic acid

C12H12O4S — CID 170873106

IUPAC(E)-3-[5-[(E)-2-carboxyprop-1-enyl]thiophen-2-yl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1ccc(/C=C(\C)C(=O)O)s1)C(=O)O
InChIInChI=1S/C12H12O4S/c1-7(11(13)14)5-9-3-4-10(17-9)6-8(2)12(15)16/h3-6H,1-2H3,(H,13,14)(H,15,16)/b7-5+,8-6+
InChIKeyPKUHVQNJPFERLG-KQQUZDAGSA-N
MW252.29 g/mol
LogP2.72
Rot. Bonds4

About (E)-3-[5-[(E)-2-carboxyprop-1-enyl]thiophen-2-yl]-2-methylprop-2-enoic acid

(E)-3-[5-[(E)-2-carboxyprop-1-enyl]thiophen-2-yl]-2-methylprop-2-enoic acid (PubChem CID 170873106) has the molecular formula C12H12O4S and a molecular weight of 252.29 g/mol. Its IUPAC name is (E)-3-[5-[(E)-2-carboxyprop-1-enyl]thiophen-2-yl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[(E)-2-carboxyprop-1-enyl]thiophen-2-yl]-2-methylprop-2-enoic acid
PubChem CID170873106
Molecular FormulaC12H12O4S
Molecular Weight252.29 g/mol
Exact Mass252.05
IUPAC Name(E)-3-[5-[(E)-2-carboxyprop-1-enyl]thiophen-2-yl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1ccc(/C=C(\C)C(=O)O)s1)C(=O)O
InChIInChI=1S/C12H12O4S/c1-7(11(13)14)5-9-3-4-10(17-9)6-8(2)12(15)16/h3-6H,1-2H3,(H,13,14)(H,15,16)/b7-5+,8-6+
InChIKeyPKUHVQNJPFERLG-KQQUZDAGSA-N
XLogP2.72
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 52.72
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(E)-2-carboxyprop-1-enyl]thiophen-2-yl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[5-[(E)-2-carboxyprop-1-enyl]thiophen-2-yl]-2-methylprop-2-enoic acid (CID 170873106) is (E)-3-[5-[(E)-2-carboxyprop-1-enyl]thiophen-2-yl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[(E)-2-carboxyprop-1-enyl]thiophen-2-yl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[(E)-2-carboxyprop-1-enyl]thiophen-2-yl]-2-methylprop-2-enoic acid is C/C(=C\c1ccc(/C=C(\C)C(=O)O)s1)C(=O)O.
What is the InChIKey of (E)-3-[5-[(E)-2-carboxyprop-1-enyl]thiophen-2-yl]-2-methylprop-2-enoic acid?
The InChIKey is PKUHVQNJPFERLG-KQQUZDAGSA-N. The full InChI is InChI=1S/C12H12O4S/c1-7(11(13)14)5-9-3-4-10(17-9)6-8(2)12(15)16/h3-6H,1-2H3,(H,13,14)(H,15,16)/b7-5+,8-6+.
What are the key properties of (E)-3-[5-[(E)-2-carboxyprop-1-enyl]thiophen-2-yl]-2-methylprop-2-enoic acid?
(E)-3-[5-[(E)-2-carboxyprop-1-enyl]thiophen-2-yl]-2-methylprop-2-enoic acid has a molecular weight of 252.29 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(E)-2-carboxyprop-1-enyl]thiophen-2-yl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 170873106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).