(E)-4-[4-[(Z)-C-methyl-N-[(5-propan-2-ylthiophene-3-carbonyl)amino]carbonimidoyl]anilino]-4-oxobut-2-enoic acid

C20H21N3O4S — CID 27522223

IUPAC(E)-4-[4-[(Z)-C-methyl-N-[(5-propan-2-ylthiophene-3-carbonyl)amino]carbonimidoyl]anilino]-4-oxobut-2-enoic acid
SMILESC/C(=N/NC(=O)c1csc(C(C)C)c1)c1ccc(NC(=O)/C=C/C(=O)O)cc1
InChIInChI=1S/C20H21N3O4S/c1-12(2)17-10-15(11-28-17)20(27)23-22-13(3)14-4-6-16(7-5-14)21-18(24)8-9-19(25)26/h4-12H,1-3H3,(H,21,24)(H,23,27)(H,25,26)/b9-8+,22-13-
InChIKeyHHOPYRPINMNGOQ-ANXWUVDLSA-N
MW399.47 g/mol
LogP3.60
Rot. Bonds7

About (E)-4-[4-[(Z)-C-methyl-N-[(5-propan-2-ylthiophene-3-carbonyl)amino]carbonimidoyl]anilino]-4-oxobut-2-enoic acid

(E)-4-[4-[(Z)-C-methyl-N-[(5-propan-2-ylthiophene-3-carbonyl)amino]carbonimidoyl]anilino]-4-oxobut-2-enoic acid (PubChem CID 27522223) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is (E)-4-[4-[(Z)-C-methyl-N-[(5-propan-2-ylthiophene-3-carbonyl)amino]carbonimidoyl]anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-[(Z)-C-methyl-N-[(5-propan-2-ylthiophene-3-carbonyl)amino]carbonimidoyl]anilino]-4-oxobut-2-enoic acid
PubChem CID27522223
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name(E)-4-[4-[(Z)-C-methyl-N-[(5-propan-2-ylthiophene-3-carbonyl)amino]carbonimidoyl]anilino]-4-oxobut-2-enoic acid
SMILESC/C(=N/NC(=O)c1csc(C(C)C)c1)c1ccc(NC(=O)/C=C/C(=O)O)cc1
InChIInChI=1S/C20H21N3O4S/c1-12(2)17-10-15(11-28-17)20(27)23-22-13(3)14-4-6-16(7-5-14)21-18(24)8-9-19(25)26/h4-12H,1-3H3,(H,21,24)(H,23,27)(H,25,26)/b9-8+,22-13-
InChIKeyHHOPYRPINMNGOQ-ANXWUVDLSA-N
XLogP3.60
TPSA107.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-[4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]ethylideneamino]-5-propan-2-ylthiophene-3-carboxamide
CID 29037709
N-[(E)-1-(4-piperidin-1-ylphenyl)ethylideneamino]-5-propan-2-ylthiophene-3-carboxamide
CID 17310997
4-[4-(N-hydroxy-C-methylcarbonimidoyl)anilino]-4-oxobut-2-enoic acid
CID 4195955
(Z)-4-[4-[3-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]-4-methylpent-2-en-2-yl]anilino]-4-oxobut-2-enoic acid
CID 70490491
4-oxo-4-[2-(1-phenylethylidene)hydrazinyl]but-2-enoic acid
CID 3074623
N-[4-(N-benzamido-C-methylcarbonimidoyl)phenyl]thiophene-2-carboxamide
CID 4069311
(E)-4-(4-benzoylanilino)-4-oxobut-2-enoic acid
CID 707781
4-benzamido-N-[(Z)-1-(4-bromophenyl)ethylideneamino]benzamide
CID 6272222
N-(1H-indol-3-ylmethylideneamino)-5-propan-2-ylthiophene-3-carboxamide
CID 4190565
4-(4-methoxycarbonylanilino)-4-oxobut-2-enoic acid
CID 680908
N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide
CID 5412073
4-hydroxy-N-[(Z)-1-[4-[(2-phenylacetyl)amino]phenyl]ethylideneamino]benzamide
CID 26871428

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[(Z)-C-methyl-N-[(5-propan-2-ylthiophene-3-carbonyl)amino]carbonimidoyl]anilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-[(Z)-C-methyl-N-[(5-propan-2-ylthiophene-3-carbonyl)amino]carbonimidoyl]anilino]-4-oxobut-2-enoic acid (CID 27522223) is (E)-4-[4-[(Z)-C-methyl-N-[(5-propan-2-ylthiophene-3-carbonyl)amino]carbonimidoyl]anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-[(Z)-C-methyl-N-[(5-propan-2-ylthiophene-3-carbonyl)amino]carbonimidoyl]anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-[(Z)-C-methyl-N-[(5-propan-2-ylthiophene-3-carbonyl)amino]carbonimidoyl]anilino]-4-oxobut-2-enoic acid is C/C(=N/NC(=O)c1csc(C(C)C)c1)c1ccc(NC(=O)/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-4-[4-[(Z)-C-methyl-N-[(5-propan-2-ylthiophene-3-carbonyl)amino]carbonimidoyl]anilino]-4-oxobut-2-enoic acid?
The InChIKey is HHOPYRPINMNGOQ-ANXWUVDLSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-12(2)17-10-15(11-28-17)20(27)23-22-13(3)14-4-6-16(7-5-14)21-18(24)8-9-19(25)26/h4-12H,1-3H3,(H,21,24)(H,23,27)(H,25,26)/b9-8+,22-13-.
What are the key properties of (E)-4-[4-[(Z)-C-methyl-N-[(5-propan-2-ylthiophene-3-carbonyl)amino]carbonimidoyl]anilino]-4-oxobut-2-enoic acid?
(E)-4-[4-[(Z)-C-methyl-N-[(5-propan-2-ylthiophene-3-carbonyl)amino]carbonimidoyl]anilino]-4-oxobut-2-enoic acid has a molecular weight of 399.47 g/mol, XLogP of 3.60, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[(Z)-C-methyl-N-[(5-propan-2-ylthiophene-3-carbonyl)amino]carbonimidoyl]anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 27522223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).