(E)-4-oxo-4-[2-(5-propylthiophene-3-carbonyl)hydrazinyl]but-2-enoic acid

C12H14N2O4S — CID 6290456

IUPAC(E)-4-oxo-4-[2-(5-propylthiophene-3-carbonyl)hydrazinyl]but-2-enoic acid
SMILESCCCc1cc(C(=O)NNC(=O)/C=C/C(=O)O)cs1
InChIInChI=1S/C12H14N2O4S/c1-2-3-9-6-8(7-19-9)12(18)14-13-10(15)4-5-11(16)17/h4-7H,2-3H2,1H3,(H,13,15)(H,14,18)(H,16,17)/b5-4+
InChIKeyYMGQXEGEEWLPKG-SNAWJCMRSA-N
MW282.32 g/mol
LogP1.10
Rot. Bonds5

About (E)-4-oxo-4-[2-(5-propylthiophene-3-carbonyl)hydrazinyl]but-2-enoic acid

(E)-4-oxo-4-[2-(5-propylthiophene-3-carbonyl)hydrazinyl]but-2-enoic acid (PubChem CID 6290456) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is (E)-4-oxo-4-[2-(5-propylthiophene-3-carbonyl)hydrazinyl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-[2-(5-propylthiophene-3-carbonyl)hydrazinyl]but-2-enoic acid
PubChem CID6290456
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name(E)-4-oxo-4-[2-(5-propylthiophene-3-carbonyl)hydrazinyl]but-2-enoic acid
SMILESCCCc1cc(C(=O)NNC(=O)/C=C/C(=O)O)cs1
InChIInChI=1S/C12H14N2O4S/c1-2-3-9-6-8(7-19-9)12(18)14-13-10(15)4-5-11(16)17/h4-7H,2-3H2,1H3,(H,13,15)(H,14,18)(H,16,17)/b5-4+
InChIKeyYMGQXEGEEWLPKG-SNAWJCMRSA-N
XLogP1.10
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-[2-(5-propylthiophene-3-carbonyl)hydrazinyl]but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-[2-(5-propylthiophene-3-carbonyl)hydrazinyl]but-2-enoic acid (CID 6290456) is (E)-4-oxo-4-[2-(5-propylthiophene-3-carbonyl)hydrazinyl]but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-[2-(5-propylthiophene-3-carbonyl)hydrazinyl]but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-[2-(5-propylthiophene-3-carbonyl)hydrazinyl]but-2-enoic acid is CCCc1cc(C(=O)NNC(=O)/C=C/C(=O)O)cs1.
What is the InChIKey of (E)-4-oxo-4-[2-(5-propylthiophene-3-carbonyl)hydrazinyl]but-2-enoic acid?
The InChIKey is YMGQXEGEEWLPKG-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-2-3-9-6-8(7-19-9)12(18)14-13-10(15)4-5-11(16)17/h4-7H,2-3H2,1H3,(H,13,15)(H,14,18)(H,16,17)/b5-4+.
What are the key properties of (E)-4-oxo-4-[2-(5-propylthiophene-3-carbonyl)hydrazinyl]but-2-enoic acid?
(E)-4-oxo-4-[2-(5-propylthiophene-3-carbonyl)hydrazinyl]but-2-enoic acid has a molecular weight of 282.32 g/mol, XLogP of 1.10, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-[2-(5-propylthiophene-3-carbonyl)hydrazinyl]but-2-enoic acid is sourced from PubChem (CID 6290456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).