(E)-4-[4-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid

C21H22N2O4S — CID 22786050

IUPAC(E)-4-[4-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESCc1ccc(NC(=O)C(C)Sc2ccc(NC(=O)/C=C/C(=O)O)cc2)c(C)c1
InChIInChI=1S/C21H22N2O4S/c1-13-4-9-18(14(2)12-13)23-21(27)15(3)28-17-7-5-16(6-8-17)22-19(24)10-11-20(25)26/h4-12,15H,1-3H3,(H,22,24)(H,23,27)(H,25,26)/b11-10+
InChIKeyWPGRVBUBFCHLNP-ZHACJKMWSA-N
MW398.48 g/mol
LogP4.00
Rot. Bonds7

About (E)-4-[4-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid

(E)-4-[4-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid (PubChem CID 22786050) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is (E)-4-[4-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
PubChem CID22786050
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name(E)-4-[4-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESCc1ccc(NC(=O)C(C)Sc2ccc(NC(=O)/C=C/C(=O)O)cc2)c(C)c1
InChIInChI=1S/C21H22N2O4S/c1-13-4-9-18(14(2)12-13)23-21(27)15(3)28-17-7-5-16(6-8-17)22-19(24)10-11-20(25)26/h4-12,15H,1-3H3,(H,22,24)(H,23,27)(H,25,26)/b11-10+
InChIKeyWPGRVBUBFCHLNP-ZHACJKMWSA-N
XLogP4.00
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.00
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-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid (CID 22786050) is (E)-4-[4-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid is Cc1ccc(NC(=O)C(C)Sc2ccc(NC(=O)/C=C/C(=O)O)cc2)c(C)c1.
What is the InChIKey of (E)-4-[4-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid?
The InChIKey is WPGRVBUBFCHLNP-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-13-4-9-18(14(2)12-13)23-21(27)15(3)28-17-7-5-16(6-8-17)22-19(24)10-11-20(25)26/h4-12,15H,1-3H3,(H,22,24)(H,23,27)(H,25,26)/b11-10+.
What are the key properties of (E)-4-[4-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid?
(E)-4-[4-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid has a molecular weight of 398.48 g/mol, XLogP of 4.00, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 22786050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).