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

C19H19N3O4S — CID 18898809

IUPAC(E)-4-oxo-4-[3-[1-oxo-1-(pyridin-2-ylamino)butan-2-yl]sulfanylanilino]but-2-enoic acid
SMILESCCC(Sc1cccc(NC(=O)/C=C/C(=O)O)c1)C(=O)Nc1ccccn1
InChIInChI=1S/C19H19N3O4S/c1-2-15(19(26)22-16-8-3-4-11-20-16)27-14-7-5-6-13(12-14)21-17(23)9-10-18(24)25/h3-12,15H,2H2,1H3,(H,21,23)(H,24,25)(H,20,22,26)/b10-9+
InChIKeyBWBDUISWAXLZQI-MDZDMXLPSA-N
MW385.45 g/mol
LogP3.17
Rot. Bonds8

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

(E)-4-oxo-4-[3-[1-oxo-1-(pyridin-2-ylamino)butan-2-yl]sulfanylanilino]but-2-enoic acid (PubChem CID 18898809) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is (E)-4-oxo-4-[3-[1-oxo-1-(pyridin-2-ylamino)butan-2-yl]sulfanylanilino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-[3-[1-oxo-1-(pyridin-2-ylamino)butan-2-yl]sulfanylanilino]but-2-enoic acid
PubChem CID18898809
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Name(E)-4-oxo-4-[3-[1-oxo-1-(pyridin-2-ylamino)butan-2-yl]sulfanylanilino]but-2-enoic acid
SMILESCCC(Sc1cccc(NC(=O)/C=C/C(=O)O)c1)C(=O)Nc1ccccn1
InChIInChI=1S/C19H19N3O4S/c1-2-15(19(26)22-16-8-3-4-11-20-16)27-14-7-5-6-13(12-14)21-17(23)9-10-18(24)25/h3-12,15H,2H2,1H3,(H,21,23)(H,24,25)(H,20,22,26)/b10-9+
InChIKeyBWBDUISWAXLZQI-MDZDMXLPSA-N
XLogP3.17
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 53.17
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-[1-oxo-1-(pyridin-2-ylamino)butan-2-yl]sulfanylanilino]but-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanyl-N-pyridin-2-ylbutanamide
CID 18912525
2-[3-[(2-phenylacetyl)amino]phenyl]sulfanyl-N-pyridin-2-ylbutanamide
CID 19298709
(E)-4-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896870
(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-[3-[1-oxo-1-(pyridin-2-ylamino)butan-2-yl]sulfanylphenyl]furan-2-carboxamide
CID 18913173
5-[2-[3-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid
CID 18896905
(E)-4-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896908
N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-(pyridin-2-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19320569
N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[3-[1-oxo-1-(pyridin-2-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19321505
N-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-[3-[1-oxo-1-(pyridin-2-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19319849
N-(4-acetamidophenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide
CID 18901998
(E)-4-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18898814

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-[3-[1-oxo-1-(pyridin-2-ylamino)butan-2-yl]sulfanylanilino]but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-[3-[1-oxo-1-(pyridin-2-ylamino)butan-2-yl]sulfanylanilino]but-2-enoic acid (CID 18898809) is (E)-4-oxo-4-[3-[1-oxo-1-(pyridin-2-ylamino)butan-2-yl]sulfanylanilino]but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-[3-[1-oxo-1-(pyridin-2-ylamino)butan-2-yl]sulfanylanilino]but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-[3-[1-oxo-1-(pyridin-2-ylamino)butan-2-yl]sulfanylanilino]but-2-enoic acid is CCC(Sc1cccc(NC(=O)/C=C/C(=O)O)c1)C(=O)Nc1ccccn1.
What is the InChIKey of (E)-4-oxo-4-[3-[1-oxo-1-(pyridin-2-ylamino)butan-2-yl]sulfanylanilino]but-2-enoic acid?
The InChIKey is BWBDUISWAXLZQI-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-2-15(19(26)22-16-8-3-4-11-20-16)27-14-7-5-6-13(12-14)21-17(23)9-10-18(24)25/h3-12,15H,2H2,1H3,(H,21,23)(H,24,25)(H,20,22,26)/b10-9+.
What are the key properties of (E)-4-oxo-4-[3-[1-oxo-1-(pyridin-2-ylamino)butan-2-yl]sulfanylanilino]but-2-enoic acid?
(E)-4-oxo-4-[3-[1-oxo-1-(pyridin-2-ylamino)butan-2-yl]sulfanylanilino]but-2-enoic acid has a molecular weight of 385.45 g/mol, XLogP of 3.17, 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-[1-oxo-1-(pyridin-2-ylamino)butan-2-yl]sulfanylanilino]but-2-enoic acid is sourced from PubChem (CID 18898809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).