methyl 2-[[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]amino]acetate

C11H12N2O3S — CID 79696589

IUPACmethyl 2-[[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1csc(C#CCN)c1
InChIInChI=1S/C11H12N2O3S/c1-16-10(14)6-13-11(15)8-5-9(17-7-8)3-2-4-12/h5,7H,4,6,12H2,1H3,(H,13,15)
InChIKeyBHAZURJCUJGZAF-UHFFFAOYSA-N
MW252.29 g/mol
LogP-0.04
Rot. Bonds3

About methyl 2-[[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]amino]acetate

methyl 2-[[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]amino]acetate (PubChem CID 79696589) has the molecular formula C11H12N2O3S and a molecular weight of 252.29 g/mol. Its IUPAC name is methyl 2-[[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]amino]acetate
PubChem CID79696589
Molecular FormulaC11H12N2O3S
Molecular Weight252.29 g/mol
Exact Mass252.06
IUPAC Namemethyl 2-[[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1csc(C#CCN)c1
InChIInChI=1S/C11H12N2O3S/c1-16-10(14)6-13-11(15)8-5-9(17-7-8)3-2-4-12/h5,7H,4,6,12H2,1H3,(H,13,15)
InChIKeyBHAZURJCUJGZAF-UHFFFAOYSA-N
XLogP-0.04
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]amino]acetate 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

5-(3-aminoprop-1-ynyl)-N-[2-(methylamino)-2-oxoethyl]thiophene-3-carboxamide
CID 79696256
5-(3-aminoprop-1-ynyl)-N-(3-methoxypropyl)thiophene-3-carboxamide
CID 79684582
5-(3-aminoprop-1-ynyl)-N-(2-methylpropyl)thiophene-3-carboxamide
CID 79696864
5-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]thiophene-3-carboxamide
CID 83115426
methyl 2-[[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]amino]propanoate
CID 79684750
N-(3-amino-3-oxopropyl)-5-(3-aminoprop-1-ynyl)thiophene-3-carboxamide
CID 79683930
methyl 2-[[5-(3-aminoprop-1-ynyl)pyridine-3-carbonyl]amino]acetate
CID 54974362
5-(3-aminoprop-1-ynyl)-N-(2-methoxyphenyl)thiophene-3-carboxamide
CID 79696317
5-(3-aminoprop-1-ynyl)-N-[2-(2-methylphenyl)ethyl]thiophene-3-carboxamide
CID 79756423
5-(3-aminoprop-1-ynyl)-N-[2-[cyclopropyl(methyl)amino]ethyl]thiophene-3-carboxamide
CID 79684114
5-(3-aminoprop-1-ynyl)-N,N-diethylthiophene-3-carboxamide
CID 79696521
5-(3-aminoprop-1-ynyl)-N-(3,4-dimethylphenyl)thiophene-3-carboxamide
CID 79695981

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]amino]acetate (CID 79696589) is methyl 2-[[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]amino]acetate is COC(=O)CNC(=O)c1csc(C#CCN)c1.
What is the InChIKey of methyl 2-[[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]amino]acetate?
The InChIKey is BHAZURJCUJGZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c1-16-10(14)6-13-11(15)8-5-9(17-7-8)3-2-4-12/h5,7H,4,6,12H2,1H3,(H,13,15).
What are the key properties of methyl 2-[[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]amino]acetate?
methyl 2-[[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]amino]acetate has a molecular weight of 252.29 g/mol, XLogP of -0.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]amino]acetate is sourced from PubChem (CID 79696589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).