(E)-4-oxo-4-[4-[1-oxo-1-(pyridin-4-ylamino)propan-2-yl]sulfanylanilino]but-2-enoic acid

C18H17N3O4S — CID 22785024

IUPAC(E)-4-oxo-4-[4-[1-oxo-1-(pyridin-4-ylamino)propan-2-yl]sulfanylanilino]but-2-enoic acid
SMILESCC(Sc1ccc(NC(=O)/C=C/C(=O)O)cc1)C(=O)Nc1ccncc1
InChIInChI=1S/C18H17N3O4S/c1-12(18(25)21-14-8-10-19-11-9-14)26-15-4-2-13(3-5-15)20-16(22)6-7-17(23)24/h2-12H,1H3,(H,20,22)(H,23,24)(H,19,21,25)/b7-6+
InChIKeyXKJFSAZBMSXRNY-VOTSOKGWSA-N
MW371.42 g/mol
LogP2.78
Rot. Bonds7

About (E)-4-oxo-4-[4-[1-oxo-1-(pyridin-4-ylamino)propan-2-yl]sulfanylanilino]but-2-enoic acid

(E)-4-oxo-4-[4-[1-oxo-1-(pyridin-4-ylamino)propan-2-yl]sulfanylanilino]but-2-enoic acid (PubChem CID 22785024) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is (E)-4-oxo-4-[4-[1-oxo-1-(pyridin-4-ylamino)propan-2-yl]sulfanylanilino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-[4-[1-oxo-1-(pyridin-4-ylamino)propan-2-yl]sulfanylanilino]but-2-enoic acid
PubChem CID22785024
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Name(E)-4-oxo-4-[4-[1-oxo-1-(pyridin-4-ylamino)propan-2-yl]sulfanylanilino]but-2-enoic acid
SMILESCC(Sc1ccc(NC(=O)/C=C/C(=O)O)cc1)C(=O)Nc1ccncc1
InChIInChI=1S/C18H17N3O4S/c1-12(18(25)21-14-8-10-19-11-9-14)26-15-4-2-13(3-5-15)20-16(22)6-7-17(23)24/h2-12H,1H3,(H,20,22)(H,23,24)(H,19,21,25)/b7-6+
InChIKeyXKJFSAZBMSXRNY-VOTSOKGWSA-N
XLogP2.78
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.78
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

2-(4-methylphenyl)sulfanyl-N-pyridin-4-ylpropanamide
CID 2978000
(E)-4-[4-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786084
(2S)-2-(4-chlorophenyl)sulfanyl-N-pyridin-4-ylpropanamide
CID 42561657
(E)-4-oxo-4-[4-[1-oxo-1-(N-phenylanilino)propan-2-yl]sulfanylanilino]but-2-enoic acid
CID 22784604
N-(3,4-dichlorophenyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 23096785
(E)-4-[4-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786080
(E)-4-oxo-4-[3-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]but-2-enoic acid
CID 18898828
(E)-4-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896765
N-phenyl-2-[4-(phenylcarbamoylamino)phenyl]sulfanylpropanamide
CID 19712373
N-phenyl-2-phenylsulfanylpropanamide
CID 2889315
(E)-4-oxo-4-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]but-2-enoic acid
CID 18896756
2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 23098069

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-[4-[1-oxo-1-(pyridin-4-ylamino)propan-2-yl]sulfanylanilino]but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-[4-[1-oxo-1-(pyridin-4-ylamino)propan-2-yl]sulfanylanilino]but-2-enoic acid (CID 22785024) is (E)-4-oxo-4-[4-[1-oxo-1-(pyridin-4-ylamino)propan-2-yl]sulfanylanilino]but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-[4-[1-oxo-1-(pyridin-4-ylamino)propan-2-yl]sulfanylanilino]but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-[4-[1-oxo-1-(pyridin-4-ylamino)propan-2-yl]sulfanylanilino]but-2-enoic acid is CC(Sc1ccc(NC(=O)/C=C/C(=O)O)cc1)C(=O)Nc1ccncc1.
What is the InChIKey of (E)-4-oxo-4-[4-[1-oxo-1-(pyridin-4-ylamino)propan-2-yl]sulfanylanilino]but-2-enoic acid?
The InChIKey is XKJFSAZBMSXRNY-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-12(18(25)21-14-8-10-19-11-9-14)26-15-4-2-13(3-5-15)20-16(22)6-7-17(23)24/h2-12H,1H3,(H,20,22)(H,23,24)(H,19,21,25)/b7-6+.
What are the key properties of (E)-4-oxo-4-[4-[1-oxo-1-(pyridin-4-ylamino)propan-2-yl]sulfanylanilino]but-2-enoic acid?
(E)-4-oxo-4-[4-[1-oxo-1-(pyridin-4-ylamino)propan-2-yl]sulfanylanilino]but-2-enoic acid has a molecular weight of 371.42 g/mol, XLogP of 2.78, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-[4-[1-oxo-1-(pyridin-4-ylamino)propan-2-yl]sulfanylanilino]but-2-enoic acid is sourced from PubChem (CID 22785024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).