(E)-4-[3-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid

C28H22N2O4S — CID 18896944

IUPAC(E)-4-[3-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1cccc(SC(C(=O)Nc2ccc3ccccc3c2)c2ccccc2)c1
InChIInChI=1S/C28H22N2O4S/c31-25(15-16-26(32)33)29-22-11-6-12-24(18-22)35-27(20-8-2-1-3-9-20)28(34)30-23-14-13-19-7-4-5-10-21(19)17-23/h1-18,27H,(H,29,31)(H,30,34)(H,32,33)/b16-15+
InChIKeyJJVMCAYJHQGCJF-FOCLMDBBSA-N
MW482.56 g/mol
LogP5.89
Rot. Bonds8

About (E)-4-[3-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid

(E)-4-[3-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid (PubChem CID 18896944) has the molecular formula C28H22N2O4S and a molecular weight of 482.56 g/mol. Its IUPAC name is (E)-4-[3-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[3-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
PubChem CID18896944
Molecular FormulaC28H22N2O4S
Molecular Weight482.56 g/mol
Exact Mass482.13
IUPAC Name(E)-4-[3-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1cccc(SC(C(=O)Nc2ccc3ccccc3c2)c2ccccc2)c1
InChIInChI=1S/C28H22N2O4S/c31-25(15-16-26(32)33)29-22-11-6-12-24(18-22)35-27(20-8-2-1-3-9-20)28(34)30-23-14-13-19-7-4-5-10-21(19)17-23/h1-18,27H,(H,29,31)(H,30,34)(H,32,33)/b16-15+
InChIKeyJJVMCAYJHQGCJF-FOCLMDBBSA-N
XLogP5.89
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.56
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-4-[3-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid with MolForge

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Related Compounds

(E)-4-[4-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786205
(E)-4-oxo-4-[3-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]but-2-enoic acid
CID 18898828
(E)-4-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896916
2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-naphthalen-2-yl-2-phenylacetamide
CID 19316789
4-(naphthalen-2-ylamino)-4-oxobut-2-enoic acid
CID 740391
(E)-4-[3-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896915
(E)-4-[3-[2-(4-butoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896979
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-naphthalen-2-yl-2-phenylacetamide
CID 19317365
2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-naphthalen-2-yl-2-phenylacetamide
CID 18902620
(E)-4-[3-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18895396
3-methoxy-N-[3-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18903484
(E)-4-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786175

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[3-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid (CID 18896944) is (E)-4-[3-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[3-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[3-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)Nc1cccc(SC(C(=O)Nc2ccc3ccccc3c2)c2ccccc2)c1.
What is the InChIKey of (E)-4-[3-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The InChIKey is JJVMCAYJHQGCJF-FOCLMDBBSA-N. The full InChI is InChI=1S/C28H22N2O4S/c31-25(15-16-26(32)33)29-22-11-6-12-24(18-22)35-27(20-8-2-1-3-9-20)28(34)30-23-14-13-19-7-4-5-10-21(19)17-23/h1-18,27H,(H,29,31)(H,30,34)(H,32,33)/b16-15+.
What are the key properties of (E)-4-[3-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
(E)-4-[3-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid has a molecular weight of 482.56 g/mol, XLogP of 5.89, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 18896944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).