(E)-4-oxo-4-[3-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]but-2-enoic acid

C23H19N3O4S — CID 18898828

IUPAC(E)-4-oxo-4-[3-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1cccc(SC(C(=O)Nc2ccncc2)c2ccccc2)c1
InChIInChI=1S/C23H19N3O4S/c27-20(9-10-21(28)29)25-18-7-4-8-19(15-18)31-22(16-5-2-1-3-6-16)23(30)26-17-11-13-24-14-12-17/h1-15,22H,(H,25,27)(H,28,29)(H,24,26,30)/b10-9+
InChIKeyASAVRCLNQCEGLK-MDZDMXLPSA-N
MW433.49 g/mol
LogP4.13
Rot. Bonds8

About (E)-4-oxo-4-[3-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]but-2-enoic acid

(E)-4-oxo-4-[3-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]but-2-enoic acid (PubChem CID 18898828) has the molecular formula C23H19N3O4S and a molecular weight of 433.49 g/mol. Its IUPAC name is (E)-4-oxo-4-[3-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-[3-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]but-2-enoic acid
PubChem CID18898828
Molecular FormulaC23H19N3O4S
Molecular Weight433.49 g/mol
Exact Mass433.11
IUPAC Name(E)-4-oxo-4-[3-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1cccc(SC(C(=O)Nc2ccncc2)c2ccccc2)c1
InChIInChI=1S/C23H19N3O4S/c27-20(9-10-21(28)29)25-18-7-4-8-19(15-18)31-22(16-5-2-1-3-6-16)23(30)26-17-11-13-24-14-12-17/h1-15,22H,(H,25,27)(H,28,29)(H,24,26,30)/b10-9+
InChIKeyASAVRCLNQCEGLK-MDZDMXLPSA-N
XLogP4.13
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-4-oxo-4-[3-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]but-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(E)-4-[3-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896944
(E)-4-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896916
(E)-4-[4-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786205
(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
(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
(E)-4-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786175
(E)-4-[4-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786182
(E)-4-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786180
N,2-diphenyl-2-phenylsulfanylacetamide
CID 2885898
(2S)-N,2-diphenyl-2-phenylsulfanylacetamide
CID 821034
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-pyridin-4-ylacetamide
CID 19318194

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-[3-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-[3-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]but-2-enoic acid (CID 18898828) is (E)-4-oxo-4-[3-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-[3-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-[3-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]but-2-enoic acid is O=C(O)/C=C/C(=O)Nc1cccc(SC(C(=O)Nc2ccncc2)c2ccccc2)c1.
What is the InChIKey of (E)-4-oxo-4-[3-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]but-2-enoic acid?
The InChIKey is ASAVRCLNQCEGLK-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H19N3O4S/c27-20(9-10-21(28)29)25-18-7-4-8-19(15-18)31-22(16-5-2-1-3-6-16)23(30)26-17-11-13-24-14-12-17/h1-15,22H,(H,25,27)(H,28,29)(H,24,26,30)/b10-9+.
What are the key properties of (E)-4-oxo-4-[3-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]but-2-enoic acid?
(E)-4-oxo-4-[3-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]but-2-enoic acid has a molecular weight of 433.49 g/mol, XLogP of 4.13, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-[3-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]but-2-enoic acid is sourced from PubChem (CID 18898828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).