ethyl 4-methyl-2-[[(E)-4-methyl-3-oxopent-1-enyl]amino]-5-[4-(2-methylpropanoylamino)phenyl]thiophene-3-carboxylate

C24H30N2O4S — CID 70116778

IUPACethyl 4-methyl-2-[[(E)-4-methyl-3-oxopent-1-enyl]amino]-5-[4-(2-methylpropanoylamino)phenyl]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N/C=C/C(=O)C(C)C)sc(-c2ccc(NC(=O)C(C)C)cc2)c1C
InChIInChI=1S/C24H30N2O4S/c1-7-30-24(29)20-16(6)21(31-23(20)25-13-12-19(27)14(2)3)17-8-10-18(11-9-17)26-22(28)15(4)5/h8-15,25H,7H2,1-6H3,(H,26,28)/b13-12+
InChIKeyUMMKTYYHZYHBDA-OUKQBFOZSA-N
MW442.58 g/mol
LogP5.65
Rot. Bonds9

About ethyl 4-methyl-2-[[(E)-4-methyl-3-oxopent-1-enyl]amino]-5-[4-(2-methylpropanoylamino)phenyl]thiophene-3-carboxylate

ethyl 4-methyl-2-[[(E)-4-methyl-3-oxopent-1-enyl]amino]-5-[4-(2-methylpropanoylamino)phenyl]thiophene-3-carboxylate (PubChem CID 70116778) has the molecular formula C24H30N2O4S and a molecular weight of 442.58 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[(E)-4-methyl-3-oxopent-1-enyl]amino]-5-[4-(2-methylpropanoylamino)phenyl]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[[(E)-4-methyl-3-oxopent-1-enyl]amino]-5-[4-(2-methylpropanoylamino)phenyl]thiophene-3-carboxylate
PubChem CID70116778
Molecular FormulaC24H30N2O4S
Molecular Weight442.58 g/mol
Exact Mass442.19
IUPAC Nameethyl 4-methyl-2-[[(E)-4-methyl-3-oxopent-1-enyl]amino]-5-[4-(2-methylpropanoylamino)phenyl]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N/C=C/C(=O)C(C)C)sc(-c2ccc(NC(=O)C(C)C)cc2)c1C
InChIInChI=1S/C24H30N2O4S/c1-7-30-24(29)20-16(6)21(31-23(20)25-13-12-19(27)14(2)3)17-8-10-18(11-9-17)26-22(28)15(4)5/h8-15,25H,7H2,1-6H3,(H,26,28)/b13-12+
InChIKeyUMMKTYYHZYHBDA-OUKQBFOZSA-N
XLogP5.65
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-methyl-2-[[(E)-4-methyl-3-oxopent-1-enyl]amino]-5-[4-(2-methylpropanoylamino)phenyl]thiophene-3-carboxylate 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-amino-4-methyl-5-[4-(2-methylpropanoylamino)phenyl]thiophene-3-carboxylic acid
CID 18458626
ethyl 4-[[4-(2-methylpropanoylamino)benzoyl]amino]benzoate
CID 5236390
ethyl 4-[4-(2-methylpropanoylamino)anilino]benzoate
CID 112989351
ethyl 4-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 8896365
ethyl 4-methyl-2-(2-methylpropanoylamino)-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate
CID 17062596
ethyl 2-[[2-(benzylamino)acetyl]amino]-4-methyl-5-phenylthiophene-3-carboxylate
CID 44817663
ethyl 2-[(4-chlorobenzoyl)amino]-5-[(4-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17061630
ethyl 5-acetyl-4-methyl-2-[(4-methylphenyl)carbamoylamino]thiophene-3-carboxylate
CID 19165568
ethyl 2-benzamido-5-[(4-ethoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 994187
[2-[(3-ethoxycarbonyl-4-methyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 16524519
ethyl 2-[(6-methoxypyridazin-3-yl)carbamoylamino]-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate
CID 154637852
ethyl 3-(2-methylpropanoylamino)benzoate
CID 836905

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[[(E)-4-methyl-3-oxopent-1-enyl]amino]-5-[4-(2-methylpropanoylamino)phenyl]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[[(E)-4-methyl-3-oxopent-1-enyl]amino]-5-[4-(2-methylpropanoylamino)phenyl]thiophene-3-carboxylate (CID 70116778) is ethyl 4-methyl-2-[[(E)-4-methyl-3-oxopent-1-enyl]amino]-5-[4-(2-methylpropanoylamino)phenyl]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[[(E)-4-methyl-3-oxopent-1-enyl]amino]-5-[4-(2-methylpropanoylamino)phenyl]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[[(E)-4-methyl-3-oxopent-1-enyl]amino]-5-[4-(2-methylpropanoylamino)phenyl]thiophene-3-carboxylate is CCOC(=O)c1c(N/C=C/C(=O)C(C)C)sc(-c2ccc(NC(=O)C(C)C)cc2)c1C.
What is the InChIKey of ethyl 4-methyl-2-[[(E)-4-methyl-3-oxopent-1-enyl]amino]-5-[4-(2-methylpropanoylamino)phenyl]thiophene-3-carboxylate?
The InChIKey is UMMKTYYHZYHBDA-OUKQBFOZSA-N. The full InChI is InChI=1S/C24H30N2O4S/c1-7-30-24(29)20-16(6)21(31-23(20)25-13-12-19(27)14(2)3)17-8-10-18(11-9-17)26-22(28)15(4)5/h8-15,25H,7H2,1-6H3,(H,26,28)/b13-12+.
What are the key properties of ethyl 4-methyl-2-[[(E)-4-methyl-3-oxopent-1-enyl]amino]-5-[4-(2-methylpropanoylamino)phenyl]thiophene-3-carboxylate?
ethyl 4-methyl-2-[[(E)-4-methyl-3-oxopent-1-enyl]amino]-5-[4-(2-methylpropanoylamino)phenyl]thiophene-3-carboxylate has a molecular weight of 442.58 g/mol, XLogP of 5.65, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[[(E)-4-methyl-3-oxopent-1-enyl]amino]-5-[4-(2-methylpropanoylamino)phenyl]thiophene-3-carboxylate is sourced from PubChem (CID 70116778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).