methyl 3-[2-(butylamino)propanoylamino]-4-methylthiophene-2-carboxylate

C14H22N2O3S — CID 71587156

IUPACmethyl 3-[2-(butylamino)propanoylamino]-4-methylthiophene-2-carboxylate
SMILESCCCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC
InChIInChI=1S/C14H22N2O3S/c1-5-6-7-15-10(3)13(17)16-11-9(2)8-20-12(11)14(18)19-4/h8,10,15H,5-7H2,1-4H3,(H,16,17)
InChIKeyOVTPOWDRCMHWHU-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.56
Rot. Bonds7

About methyl 3-[2-(butylamino)propanoylamino]-4-methylthiophene-2-carboxylate

methyl 3-[2-(butylamino)propanoylamino]-4-methylthiophene-2-carboxylate (PubChem CID 71587156) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is methyl 3-[2-(butylamino)propanoylamino]-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(butylamino)propanoylamino]-4-methylthiophene-2-carboxylate
PubChem CID71587156
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Namemethyl 3-[2-(butylamino)propanoylamino]-4-methylthiophene-2-carboxylate
SMILESCCCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC
InChIInChI=1S/C14H22N2O3S/c1-5-6-7-15-10(3)13(17)16-11-9(2)8-20-12(11)14(18)19-4/h8,10,15H,5-7H2,1-4H3,(H,16,17)
InChIKeyOVTPOWDRCMHWHU-UHFFFAOYSA-N
XLogP2.56
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[2-(butylamino)propanoylamino]-4-methylthiophene-2-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

methyl 3-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylthiophene-2-carboxylate
CID 104983078
methyl 4-methyl-3-[2-[nitroso(propyl)amino]propanoylamino]thiophene-2-carboxylate
CID 171390081
methyl 3-(2-carbamothioylpentanoylamino)-4-methylthiophene-2-carboxylate
CID 114915714
methyl 4-methyl-3-[2-oxo-3-(propylamino)butyl]thiophene-2-carboxylate
CID 158799610
5-[(2-methoxycarbonyl-4-methylthiophen-3-yl)amino]-5-oxopentanoic acid
CID 114915310
methyl 4-methyl-3-[(2,2,2-trichloroacetyl)amino]thiophene-2-carboxylate
CID 2807911
methyl 4-methyl-3-[[methyl(propan-2-yl)sulfamoyl]amino]thiophene-2-carboxylate
CID 114916462
3-[2-(carbamoylamino)propanoylamino]-4-methylthiophene-2-carboxylic acid
CID 114914665
methyl 3-[[2-(4-aminophenyl)acetyl]amino]-4-methylthiophene-2-carboxylate
CID 114914504
methyl 3-[(2-fluoro-3-methylbenzoyl)amino]-4-methylthiophene-2-carboxylate
CID 114915416
methyl 4-methyl-3-(2H-triazole-4-carbonylamino)thiophene-2-carboxylate
CID 114916114
propyl 3,5-dimethyl-4-[2-(propylamino)propanoylamino]benzoate
CID 18658

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(butylamino)propanoylamino]-4-methylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[2-(butylamino)propanoylamino]-4-methylthiophene-2-carboxylate (CID 71587156) is methyl 3-[2-(butylamino)propanoylamino]-4-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[2-(butylamino)propanoylamino]-4-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[2-(butylamino)propanoylamino]-4-methylthiophene-2-carboxylate is CCCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC.
What is the InChIKey of methyl 3-[2-(butylamino)propanoylamino]-4-methylthiophene-2-carboxylate?
The InChIKey is OVTPOWDRCMHWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-5-6-7-15-10(3)13(17)16-11-9(2)8-20-12(11)14(18)19-4/h8,10,15H,5-7H2,1-4H3,(H,16,17).
What are the key properties of methyl 3-[2-(butylamino)propanoylamino]-4-methylthiophene-2-carboxylate?
methyl 3-[2-(butylamino)propanoylamino]-4-methylthiophene-2-carboxylate has a molecular weight of 298.41 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(butylamino)propanoylamino]-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 71587156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).