(E)-4-[4-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid

C20H20N2O4S — CID 22786120

IUPAC(E)-4-[4-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESCc1ccc(NC(=O)CSc2ccc(NC(=O)/C=C/C(=O)O)cc2)c(C)c1
InChIInChI=1S/C20H20N2O4S/c1-13-3-8-17(14(2)11-13)22-19(24)12-27-16-6-4-15(5-7-16)21-18(23)9-10-20(25)26/h3-11H,12H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)/b10-9+
InChIKeySKCZRKJMEFNSNX-MDZDMXLPSA-N
MW384.46 g/mol
LogP3.61
Rot. Bonds7

About (E)-4-[4-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid

(E)-4-[4-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid (PubChem CID 22786120) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is (E)-4-[4-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
PubChem CID22786120
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Name(E)-4-[4-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESCc1ccc(NC(=O)CSc2ccc(NC(=O)/C=C/C(=O)O)cc2)c(C)c1
InChIInChI=1S/C20H20N2O4S/c1-13-3-8-17(14(2)11-13)22-19(24)12-27-16-6-4-15(5-7-16)21-18(23)9-10-20(25)26/h3-11H,12H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)/b10-9+
InChIKeySKCZRKJMEFNSNX-MDZDMXLPSA-N
XLogP3.61
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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)-4-[4-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid (CID 22786120) is (E)-4-[4-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid is Cc1ccc(NC(=O)CSc2ccc(NC(=O)/C=C/C(=O)O)cc2)c(C)c1.
What is the InChIKey of (E)-4-[4-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The InChIKey is SKCZRKJMEFNSNX-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-13-3-8-17(14(2)11-13)22-19(24)12-27-16-6-4-15(5-7-16)21-18(23)9-10-20(25)26/h3-11H,12H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)/b10-9+.
What are the key properties of (E)-4-[4-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
(E)-4-[4-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid has a molecular weight of 384.46 g/mol, XLogP of 3.61, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 22786120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).