(E)-4-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid

C22H22N2O6S — CID 18896908

IUPAC(E)-4-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESCCC(Sc1cccc(NC(=O)/C=C/C(=O)O)c1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H22N2O6S/c1-2-19(22(28)24-15-6-7-17-18(13-15)30-11-10-29-17)31-16-5-3-4-14(12-16)23-20(25)8-9-21(26)27/h3-9,12-13,19H,2,10-11H2,1H3,(H,23,25)(H,24,28)(H,26,27)/b9-8+
InChIKeyWSHSVRDERBERDM-CMDGGOBGSA-N
MW442.49 g/mol
LogP3.55
Rot. Bonds8

About (E)-4-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid

(E)-4-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid (PubChem CID 18896908) has the molecular formula C22H22N2O6S and a molecular weight of 442.49 g/mol. Its IUPAC name is (E)-4-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
PubChem CID18896908
Molecular FormulaC22H22N2O6S
Molecular Weight442.49 g/mol
Exact Mass442.12
IUPAC Name(E)-4-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESCCC(Sc1cccc(NC(=O)/C=C/C(=O)O)c1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H22N2O6S/c1-2-19(22(28)24-15-6-7-17-18(13-15)30-11-10-29-17)31-16-5-3-4-14(12-16)23-20(25)8-9-21(26)27/h3-9,12-13,19H,2,10-11H2,1H3,(H,23,25)(H,24,28)(H,26,27)/b9-8+
InChIKeyWSHSVRDERBERDM-CMDGGOBGSA-N
XLogP3.55
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896870
(E)-4-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896765
5-[2-[3-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid
CID 18896905
4-[[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896620
N-(1,3-benzodioxol-5-yl)-2-phenylsulfanylbutanamide
CID 23886320
N-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
CID 18903161
(E)-4-oxo-4-[3-[1-oxo-1-(pyridin-2-ylamino)butan-2-yl]sulfanylanilino]but-2-enoic acid
CID 18898809
N-[(E)-3-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 19312721
(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-[(Z)-3-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19310705
N-(1,3-benzodioxol-5-yl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanamide
CID 18902585
N-(4-acetamidophenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide
CID 18901998

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid (CID 18896908) is (E)-4-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid is CCC(Sc1cccc(NC(=O)/C=C/C(=O)O)c1)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of (E)-4-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid?
The InChIKey is WSHSVRDERBERDM-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H22N2O6S/c1-2-19(22(28)24-15-6-7-17-18(13-15)30-11-10-29-17)31-16-5-3-4-14(12-16)23-20(25)8-9-21(26)27/h3-9,12-13,19H,2,10-11H2,1H3,(H,23,25)(H,24,28)(H,26,27)/b9-8+.
What are the key properties of (E)-4-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid?
(E)-4-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid has a molecular weight of 442.49 g/mol, XLogP of 3.55, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 18896908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).