(E)-4-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid

C22H18N2O4S — CID 22786135

IUPAC(E)-4-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc(SCC(=O)Nc2ccc3ccccc3c2)cc1
InChIInChI=1S/C22H18N2O4S/c25-20(11-12-22(27)28)23-17-7-9-19(10-8-17)29-14-21(26)24-18-6-5-15-3-1-2-4-16(15)13-18/h1-13H,14H2,(H,23,25)(H,24,26)(H,27,28)/b12-11+
InChIKeyGTUFFDHCXHLPRZ-VAWYXSNFSA-N
MW406.46 g/mol
LogP4.15
Rot. Bonds7

About (E)-4-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid

(E)-4-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid (PubChem CID 22786135) has the molecular formula C22H18N2O4S and a molecular weight of 406.46 g/mol. Its IUPAC name is (E)-4-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
PubChem CID22786135
Molecular FormulaC22H18N2O4S
Molecular Weight406.46 g/mol
Exact Mass406.10
IUPAC Name(E)-4-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc(SCC(=O)Nc2ccc3ccccc3c2)cc1
InChIInChI=1S/C22H18N2O4S/c25-20(11-12-22(27)28)23-17-7-9-19(10-8-17)29-14-21(26)24-18-6-5-15-3-1-2-4-16(15)13-18/h1-13H,14H2,(H,23,25)(H,24,26)(H,27,28)/b12-11+
InChIKeyGTUFFDHCXHLPRZ-VAWYXSNFSA-N
XLogP4.15
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.15
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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Related Compounds

4-(naphthalen-2-ylamino)-4-oxobut-2-enoic acid
CID 740391
(E)-4-[4-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786142
(E)-4-[4-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786118
4-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid
CID 22786345
(E)-4-[4-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22785050
(E)-4-[4-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786205
(E)-4-[4-[2-(2-carbamoylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786166
(E)-4-oxo-4-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]but-2-enoic acid
CID 22786162
N-(4-chlorophenyl)-2-naphthalen-2-ylsulfanylacetamide
CID 4560101
2-(3,4-difluorophenyl)sulfanyl-N-naphthalen-2-ylacetamide
CID 7736930
(E)-4-oxo-4-[4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]but-2-enoic acid
CID 19713252
(E)-4-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22785047

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid (CID 22786135) is (E)-4-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)Nc1ccc(SCC(=O)Nc2ccc3ccccc3c2)cc1.
What is the InChIKey of (E)-4-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The InChIKey is GTUFFDHCXHLPRZ-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H18N2O4S/c25-20(11-12-22(27)28)23-17-7-9-19(10-8-17)29-14-21(26)24-18-6-5-15-3-1-2-4-16(15)13-18/h1-13H,14H2,(H,23,25)(H,24,26)(H,27,28)/b12-11+.
What are the key properties of (E)-4-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
(E)-4-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid has a molecular weight of 406.46 g/mol, XLogP of 4.15, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 22786135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).