[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate

C23H28N2O3S — CID 8858832

IUPAC[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
SMILESCc1ccc(SCCNC(=O)COC(=O)/C=C/c2cc(C)n(C3CC3)c2C)cc1
InChIInChI=1S/C23H28N2O3S/c1-16-4-9-21(10-5-16)29-13-12-24-22(26)15-28-23(27)11-6-19-14-17(2)25(18(19)3)20-7-8-20/h4-6,9-11,14,20H,7-8,12-13,15H2,1-3H3,(H,24,26)/b11-6+
InChIKeyUXSNHPFKSHAGPJ-IZZDOVSWSA-N
MW412.56 g/mol
LogP4.21
Rot. Bonds9

About [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate

[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate (PubChem CID 8858832) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
PubChem CID8858832
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Name[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
SMILESCc1ccc(SCCNC(=O)COC(=O)/C=C/c2cc(C)n(C3CC3)c2C)cc1
InChIInChI=1S/C23H28N2O3S/c1-16-4-9-21(10-5-16)29-13-12-24-22(26)15-28-23(27)11-6-19-14-17(2)25(18(19)3)20-7-8-20/h4-6,9-11,14,20H,7-8,12-13,15H2,1-3H3,(H,24,26)/b11-6+
InChIKeyUXSNHPFKSHAGPJ-IZZDOVSWSA-N
XLogP4.21
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-anilino-2-oxoethyl) (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8698528
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8698512
[2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8698650
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8700279
[2-(4-bromoanilino)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8698419
[2-(4-acetylanilino)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8698874
[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 9476825
[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8700392
[2-(4-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8699183
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16617876
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8699796
ethyl 4-[2-[(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]piperazine-1-carboxylate
CID 8699192

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?
The IUPAC name of [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate (CID 8858832) is [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate.
What is the SMILES notation for [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?
The canonical SMILES for [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate is Cc1ccc(SCCNC(=O)COC(=O)/C=C/c2cc(C)n(C3CC3)c2C)cc1.
What is the InChIKey of [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?
The InChIKey is UXSNHPFKSHAGPJ-IZZDOVSWSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-16-4-9-21(10-5-16)29-13-12-24-22(26)15-28-23(27)11-6-19-14-17(2)25(18(19)3)20-7-8-20/h4-6,9-11,14,20H,7-8,12-13,15H2,1-3H3,(H,24,26)/b11-6+.
What are the key properties of [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate has a molecular weight of 412.56 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate is sourced from PubChem (CID 8858832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).