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

C12H13N2O4S- — CID 7028904

IUPAC(E)-4-oxo-4-[2-(5-propylthiophene-3-carbonyl)hydrazinyl]but-2-enoate
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)/p-1/b5-4+
InChIKeyYMGQXEGEEWLPKG-SNAWJCMRSA-M
MW281.31 g/mol
LogP-0.23
Rot. Bonds5

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

(E)-4-oxo-4-[2-(5-propylthiophene-3-carbonyl)hydrazinyl]but-2-enoate (PubChem CID 7028904) has the molecular formula C12H13N2O4S- and a molecular weight of 281.31 g/mol. Its IUPAC name is (E)-4-oxo-4-[2-(5-propylthiophene-3-carbonyl)hydrazinyl]but-2-enoate.

Molecular Properties

Compound Name(E)-4-oxo-4-[2-(5-propylthiophene-3-carbonyl)hydrazinyl]but-2-enoate
PubChem CID7028904
Molecular FormulaC12H13N2O4S-
Molecular Weight281.31 g/mol
Exact Mass281.06
IUPAC Name(E)-4-oxo-4-[2-(5-propylthiophene-3-carbonyl)hydrazinyl]but-2-enoate
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)/p-1/b5-4+
InChIKeyYMGQXEGEEWLPKG-SNAWJCMRSA-M
XLogP-0.23
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-enoate?
The IUPAC name of (E)-4-oxo-4-[2-(5-propylthiophene-3-carbonyl)hydrazinyl]but-2-enoate (CID 7028904) is (E)-4-oxo-4-[2-(5-propylthiophene-3-carbonyl)hydrazinyl]but-2-enoate.
What is the SMILES notation for (E)-4-oxo-4-[2-(5-propylthiophene-3-carbonyl)hydrazinyl]but-2-enoate?
The canonical SMILES for (E)-4-oxo-4-[2-(5-propylthiophene-3-carbonyl)hydrazinyl]but-2-enoate 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-enoate?
The InChIKey is YMGQXEGEEWLPKG-SNAWJCMRSA-M. 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)/p-1/b5-4+.
What are the key properties of (E)-4-oxo-4-[2-(5-propylthiophene-3-carbonyl)hydrazinyl]but-2-enoate?
(E)-4-oxo-4-[2-(5-propylthiophene-3-carbonyl)hydrazinyl]but-2-enoate has a molecular weight of 281.31 g/mol, XLogP of -0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-[2-(5-propylthiophene-3-carbonyl)hydrazinyl]but-2-enoate is sourced from PubChem (CID 7028904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).