(E)-N-[2-(cyclohexylamino)-2-oxoethyl]-4-(2-hydroxy-4-methoxyphenyl)-4-oxo-N-(thiophen-2-ylmethyl)but-2-enamide

C24H28N2O5S — CID 5770968

IUPAC(E)-N-[2-(cyclohexylamino)-2-oxoethyl]-4-(2-hydroxy-4-methoxyphenyl)-4-oxo-N-(thiophen-2-ylmethyl)but-2-enamide
SMILESCOC1=CC(=C(C=C1)C(=O)/C=C/C(=O)N(CC2=CC=CS2)CC(=O)NC3CCCCC3)O
InChIInChI=1S/C24H28N2O5S/c1-31-18-9-10-20(22(28)14-18)21(27)11-12-24(30)26(15-19-8-5-13-32-19)16-23(29)25-17-6-3-2-4-7-17/h5,8-14,17,28H,2-4,6-7,15-16H2,1H3,(H,25,29)/b12-11+
InChIKeyGMGQPJXAWKHBEW-VAWYXSNFSA-N
MW456.60 g/mol
LogP3.80
Rot. Bonds9

About (E)-N-[2-(cyclohexylamino)-2-oxoethyl]-4-(2-hydroxy-4-methoxyphenyl)-4-oxo-N-(thiophen-2-ylmethyl)but-2-enamide

(E)-N-[2-(cyclohexylamino)-2-oxoethyl]-4-(2-hydroxy-4-methoxyphenyl)-4-oxo-N-(thiophen-2-ylmethyl)but-2-enamide (PubChem CID 5770968) has the molecular formula C24H28N2O5S and a molecular weight of 456.60 g/mol. Its IUPAC name is (E)-N-[2-(cyclohexylamino)-2-oxoethyl]-4-(2-hydroxy-4-methoxyphenyl)-4-oxo-N-(thiophen-2-ylmethyl)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(cyclohexylamino)-2-oxoethyl]-4-(2-hydroxy-4-methoxyphenyl)-4-oxo-N-(thiophen-2-ylmethyl)but-2-enamide
PubChem CID5770968
Molecular FormulaC24H28N2O5S
Molecular Weight456.60 g/mol
Exact Mass456.17
IUPAC Name(E)-N-[2-(cyclohexylamino)-2-oxoethyl]-4-(2-hydroxy-4-methoxyphenyl)-4-oxo-N-(thiophen-2-ylmethyl)but-2-enamide
SMILESCOC1=CC(=C(C=C1)C(=O)/C=C/C(=O)N(CC2=CC=CS2)CC(=O)NC3CCCCC3)O
InChIInChI=1S/C24H28N2O5S/c1-31-18-9-10-20(22(28)14-18)21(27)11-12-24(30)26(15-19-8-5-13-32-19)16-23(29)25-17-6-3-2-4-7-17/h5,8-14,17,28H,2-4,6-7,15-16H2,1H3,(H,25,29)/b12-11+
InChIKeyGMGQPJXAWKHBEW-VAWYXSNFSA-N
XLogP3.80
TPSA124.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity679

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.60
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,4-Dimethoxyphenyl)-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
CID 2105289
GID4 Ligand 1
CID 165180701
2-methoxy-N-[1-methyl-2-(4-methylpiperazin-1-yl)-2-thien-2-ylethyl]benzamide
CID 3244176
N-{2-[(3-ethoxypropyl)amino]-1-(4-methylphenyl)-2-oxoethyl}-2-hydroxy-N-(thiophen-2-ylmethyl)benzamide
CID 5130255
(E)-4-(2-hydroxy-4-methoxyphenyl)-N-[2-(3-methylbutylamino)-2-oxoethyl]-4-oxo-N-(thiophen-2-ylmethyl)but-2-enamide
CID 5770958
(E)-N-[2-(cyclohexylamino)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-4-(2-hydroxy-4-methoxyphenyl)-4-oxobut-2-enamide
CID 5770961
(E)-N-[2-(cyclohexylamino)-2-oxoethyl]-4-(2-hydroxy-4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-4-oxobut-2-enamide
CID 5770965
(E)-3-(2,4-dimethoxyphenyl)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]prop-2-enamide
CID 24981782
[4-[(2-Hydroxy-4-methoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 44533417
5,7-Dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]chromen-4-one
CID 164613784
US9776991, Example 134
CID 118112668
N-[2-[(2,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]thiophene-2-carboxamide
CID 2566493

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(cyclohexylamino)-2-oxoethyl]-4-(2-hydroxy-4-methoxyphenyl)-4-oxo-N-(thiophen-2-ylmethyl)but-2-enamide?
The IUPAC name of (E)-N-[2-(cyclohexylamino)-2-oxoethyl]-4-(2-hydroxy-4-methoxyphenyl)-4-oxo-N-(thiophen-2-ylmethyl)but-2-enamide (CID 5770968) is (E)-N-[2-(cyclohexylamino)-2-oxoethyl]-4-(2-hydroxy-4-methoxyphenyl)-4-oxo-N-(thiophen-2-ylmethyl)but-2-enamide.
What is the SMILES notation for (E)-N-[2-(cyclohexylamino)-2-oxoethyl]-4-(2-hydroxy-4-methoxyphenyl)-4-oxo-N-(thiophen-2-ylmethyl)but-2-enamide?
The canonical SMILES for (E)-N-[2-(cyclohexylamino)-2-oxoethyl]-4-(2-hydroxy-4-methoxyphenyl)-4-oxo-N-(thiophen-2-ylmethyl)but-2-enamide is COC1=CC(=C(C=C1)C(=O)/C=C/C(=O)N(CC2=CC=CS2)CC(=O)NC3CCCCC3)O.
What is the InChIKey of (E)-N-[2-(cyclohexylamino)-2-oxoethyl]-4-(2-hydroxy-4-methoxyphenyl)-4-oxo-N-(thiophen-2-ylmethyl)but-2-enamide?
The InChIKey is GMGQPJXAWKHBEW-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H28N2O5S/c1-31-18-9-10-20(22(28)14-18)21(27)11-12-24(30)26(15-19-8-5-13-32-19)16-23(29)25-17-6-3-2-4-7-17/h5,8-14,17,28H,2-4,6-7,15-16H2,1H3,(H,25,29)/b12-11+.
What are the key properties of (E)-N-[2-(cyclohexylamino)-2-oxoethyl]-4-(2-hydroxy-4-methoxyphenyl)-4-oxo-N-(thiophen-2-ylmethyl)but-2-enamide?
(E)-N-[2-(cyclohexylamino)-2-oxoethyl]-4-(2-hydroxy-4-methoxyphenyl)-4-oxo-N-(thiophen-2-ylmethyl)but-2-enamide has a molecular weight of 456.60 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(cyclohexylamino)-2-oxoethyl]-4-(2-hydroxy-4-methoxyphenyl)-4-oxo-N-(thiophen-2-ylmethyl)but-2-enamide is sourced from PubChem (CID 5770968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).