(E)-4-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid

C22H22N2O5S — CID 18896870

IUPAC(E)-4-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESCCC(Sc1cccc(NC(=O)/C=C/C(=O)O)c1)C(=O)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C22H22N2O5S/c1-3-19(22(29)24-16-9-7-15(8-10-16)14(2)25)30-18-6-4-5-17(13-18)23-20(26)11-12-21(27)28/h4-13,19H,3H2,1-2H3,(H,23,26)(H,24,29)(H,27,28)/b12-11+
InChIKeyFDWXZKNDRCYQSC-VAWYXSNFSA-N
MW426.49 g/mol
LogP3.98
Rot. Bonds9

About (E)-4-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid

(E)-4-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid (PubChem CID 18896870) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is (E)-4-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
PubChem CID18896870
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Name(E)-4-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESCCC(Sc1cccc(NC(=O)/C=C/C(=O)O)c1)C(=O)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C22H22N2O5S/c1-3-19(22(29)24-16-9-7-15(8-10-16)14(2)25)30-18-6-4-5-17(13-18)23-20(26)11-12-21(27)28/h4-13,19H,3H2,1-2H3,(H,23,26)(H,24,29)(H,27,28)/b12-11+
InChIKeyFDWXZKNDRCYQSC-VAWYXSNFSA-N
XLogP3.98
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[3-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid
CID 18896905
N-(4-acetylphenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18906002
(E)-4-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896908
N-(4-acetamidophenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide
CID 18901998
(E)-4-oxo-4-[3-[1-oxo-1-(pyridin-2-ylamino)butan-2-yl]sulfanylanilino]but-2-enoic acid
CID 18898809
4-[[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896582
(E)-4-[3-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18898808
N-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905426
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-methoxyphenyl)butanamide
CID 19317300
2-(3-acetamidophenyl)sulfanyl-N-(3,4-dichlorophenyl)butanamide
CID 18901090
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dichlorophenyl)butanamide
CID 19317273
N-[(E)-3-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308939

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid (CID 18896870) is (E)-4-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid is CCC(Sc1cccc(NC(=O)/C=C/C(=O)O)c1)C(=O)Nc1ccc(C(C)=O)cc1.
What is the InChIKey of (E)-4-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid?
The InChIKey is FDWXZKNDRCYQSC-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-3-19(22(29)24-16-9-7-15(8-10-16)14(2)25)30-18-6-4-5-17(13-18)23-20(26)11-12-21(27)28/h4-13,19H,3H2,1-2H3,(H,23,26)(H,24,29)(H,27,28)/b12-11+.
What are the key properties of (E)-4-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid?
(E)-4-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid has a molecular weight of 426.49 g/mol, XLogP of 3.98, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 18896870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).