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

C23H26N2O5S — CID 22786084

IUPAC(E)-4-[4-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESCCCCOc1ccc(NC(=O)C(C)Sc2ccc(NC(=O)/C=C/C(=O)O)cc2)cc1
InChIInChI=1S/C23H26N2O5S/c1-3-4-15-30-19-9-5-18(6-10-19)25-23(29)16(2)31-20-11-7-17(8-12-20)24-21(26)13-14-22(27)28/h5-14,16H,3-4,15H2,1-2H3,(H,24,26)(H,25,29)(H,27,28)/b14-13+
InChIKeyLYTSXMVGKFWDED-BUHFOSPRSA-N
MW442.54 g/mol
LogP4.56
Rot. Bonds11

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

(E)-4-[4-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid (PubChem CID 22786084) has the molecular formula C23H26N2O5S and a molecular weight of 442.54 g/mol. Its IUPAC name is (E)-4-[4-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
PubChem CID22786084
Molecular FormulaC23H26N2O5S
Molecular Weight442.54 g/mol
Exact Mass442.16
IUPAC Name(E)-4-[4-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESCCCCOc1ccc(NC(=O)C(C)Sc2ccc(NC(=O)/C=C/C(=O)O)cc2)cc1
InChIInChI=1S/C23H26N2O5S/c1-3-4-15-30-19-9-5-18(6-10-19)25-23(29)16(2)31-20-11-7-17(8-12-20)24-21(26)13-14-22(27)28/h5-14,16H,3-4,15H2,1-2H3,(H,24,26)(H,25,29)(H,27,28)/b14-13+
InChIKeyLYTSXMVGKFWDED-BUHFOSPRSA-N
XLogP4.56
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-oxo-4-[4-[1-oxo-1-(pyridin-4-ylamino)propan-2-yl]sulfanylanilino]but-2-enoic acid
CID 22785024
N-[4-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide
CID 23095715
6-[[4-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 22785664
N-[4-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]butanamide
CID 19629898
4-(4-butoxyanilino)-4-oxobut-2-enoate
CID 6999371
(2R)-N-(4-ethoxyphenyl)-2-(4-fluorophenyl)sulfanylpropanamide
CID 8740652
(Z)-4-[4-(2-hydroxyethoxy)anilino]-4-oxobut-2-enoic acid
CID 146213829
N-[(Z)-3-[4-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22186667
N-phenyl-2-[2-(4-propoxyphenoxy)ethylsulfanyl]propanamide
CID 43041762
(2S)-N-[(Z)-(4-butoxyphenyl)methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide
CID 126134346
N-(4-butoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316592
2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-N-phenylpropanamide
CID 19631549

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid (CID 22786084) is (E)-4-[4-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid is CCCCOc1ccc(NC(=O)C(C)Sc2ccc(NC(=O)/C=C/C(=O)O)cc2)cc1.
What is the InChIKey of (E)-4-[4-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid?
The InChIKey is LYTSXMVGKFWDED-BUHFOSPRSA-N. The full InChI is InChI=1S/C23H26N2O5S/c1-3-4-15-30-19-9-5-18(6-10-19)25-23(29)16(2)31-20-11-7-17(8-12-20)24-21(26)13-14-22(27)28/h5-14,16H,3-4,15H2,1-2H3,(H,24,26)(H,25,29)(H,27,28)/b14-13+.
What are the key properties of (E)-4-[4-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid?
(E)-4-[4-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid has a molecular weight of 442.54 g/mol, XLogP of 4.56, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 22786084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).