methyl 4-methyl-3-[2-[nitroso(propyl)amino]propanoylamino]thiophene-2-carboxylate

C13H19N3O4S — CID 171390081

IUPACmethyl 4-methyl-3-[2-[nitroso(propyl)amino]propanoylamino]thiophene-2-carboxylate
SMILESCCCN(N=O)C(C)C(=O)Nc1c(C)csc1C(=O)OC
InChIInChI=1S/C13H19N3O4S/c1-5-6-16(15-19)9(3)12(17)14-10-8(2)7-21-11(10)13(18)20-4/h7,9H,5-6H2,1-4H3,(H,14,17)
InChIKeyJBTNSOCBPIKGSW-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.56
Rot. Bonds7

About methyl 4-methyl-3-[2-[nitroso(propyl)amino]propanoylamino]thiophene-2-carboxylate

methyl 4-methyl-3-[2-[nitroso(propyl)amino]propanoylamino]thiophene-2-carboxylate (PubChem CID 171390081) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is methyl 4-methyl-3-[2-[nitroso(propyl)amino]propanoylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[2-[nitroso(propyl)amino]propanoylamino]thiophene-2-carboxylate
PubChem CID171390081
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Namemethyl 4-methyl-3-[2-[nitroso(propyl)amino]propanoylamino]thiophene-2-carboxylate
SMILESCCCN(N=O)C(C)C(=O)Nc1c(C)csc1C(=O)OC
InChIInChI=1S/C13H19N3O4S/c1-5-6-16(15-19)9(3)12(17)14-10-8(2)7-21-11(10)13(18)20-4/h7,9H,5-6H2,1-4H3,(H,14,17)
InChIKeyJBTNSOCBPIKGSW-UHFFFAOYSA-N
XLogP2.56
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-methyl-3-[2-[nitroso(propyl)amino]propanoylamino]thiophene-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-[2-(butylamino)propanoylamino]-4-methylthiophene-2-carboxylate
CID 71587156
methyl 3-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylthiophene-2-carboxylate
CID 104983078
methyl 3-(2-carbamothioylpentanoylamino)-4-methylthiophene-2-carboxylate
CID 114915714
methyl 4-methyl-3-[(2,2,2-trichloroacetyl)amino]thiophene-2-carboxylate
CID 2807911
5-[(2-methoxycarbonyl-4-methylthiophen-3-yl)amino]-5-oxopentanoic acid
CID 114915310
methyl 4-methyl-3-[[methyl(propan-2-yl)sulfamoyl]amino]thiophene-2-carboxylate
CID 114916462
methyl 3-[[2-(4-aminophenyl)acetyl]amino]-4-methylthiophene-2-carboxylate
CID 114914504
methyl 4-methyl-3-(2H-triazole-4-carbonylamino)thiophene-2-carboxylate
CID 114916114
methyl 4-methyl-3-[2-oxo-3-(propylamino)butyl]thiophene-2-carboxylate
CID 158799610
methyl 3-[(4-bromobenzoyl)amino]-4-methylthiophene-2-carboxylate
CID 114915742
methyl 3-(cyclohexanecarbonylamino)-4-methylthiophene-2-carboxylate
CID 3811641
methyl 4-methyl-3-[propyl(prop-2-ynyl)sulfamoyl]thiophene-2-carboxylate
CID 102749123

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[2-[nitroso(propyl)amino]propanoylamino]thiophene-2-carboxylate?
The IUPAC name of methyl 4-methyl-3-[2-[nitroso(propyl)amino]propanoylamino]thiophene-2-carboxylate (CID 171390081) is methyl 4-methyl-3-[2-[nitroso(propyl)amino]propanoylamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-methyl-3-[2-[nitroso(propyl)amino]propanoylamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-methyl-3-[2-[nitroso(propyl)amino]propanoylamino]thiophene-2-carboxylate is CCCN(N=O)C(C)C(=O)Nc1c(C)csc1C(=O)OC.
What is the InChIKey of methyl 4-methyl-3-[2-[nitroso(propyl)amino]propanoylamino]thiophene-2-carboxylate?
The InChIKey is JBTNSOCBPIKGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-5-6-16(15-19)9(3)12(17)14-10-8(2)7-21-11(10)13(18)20-4/h7,9H,5-6H2,1-4H3,(H,14,17).
What are the key properties of methyl 4-methyl-3-[2-[nitroso(propyl)amino]propanoylamino]thiophene-2-carboxylate?
methyl 4-methyl-3-[2-[nitroso(propyl)amino]propanoylamino]thiophene-2-carboxylate has a molecular weight of 313.38 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[2-[nitroso(propyl)amino]propanoylamino]thiophene-2-carboxylate is sourced from PubChem (CID 171390081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).