methyl 3-[[2-(2-aminophenyl)sulfanylacetyl]amino]thiophene-2-carboxylate

C14H14N2O3S2 — CID 1491012

IUPACmethyl 3-[[2-(2-aminophenyl)sulfanylacetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CSc1ccccc1N
InChIInChI=1S/C14H14N2O3S2/c1-19-14(18)13-10(6-7-20-13)16-12(17)8-21-11-5-3-2-4-9(11)15/h2-7H,8,15H2,1H3,(H,16,17)
InChIKeyKGZXYGFMNLMJRW-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.85
Rot. Bonds5

About methyl 3-[[2-(2-aminophenyl)sulfanylacetyl]amino]thiophene-2-carboxylate

methyl 3-[[2-(2-aminophenyl)sulfanylacetyl]amino]thiophene-2-carboxylate (PubChem CID 1491012) has the molecular formula C14H14N2O3S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is methyl 3-[[2-(2-aminophenyl)sulfanylacetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(2-aminophenyl)sulfanylacetyl]amino]thiophene-2-carboxylate
PubChem CID1491012
Molecular FormulaC14H14N2O3S2
Molecular Weight322.41 g/mol
Exact Mass322.04
IUPAC Namemethyl 3-[[2-(2-aminophenyl)sulfanylacetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CSc1ccccc1N
InChIInChI=1S/C14H14N2O3S2/c1-19-14(18)13-10(6-7-20-13)16-12(17)8-21-11-5-3-2-4-9(11)15/h2-7H,8,15H2,1H3,(H,16,17)
InChIKeyKGZXYGFMNLMJRW-UHFFFAOYSA-N
XLogP2.85
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[[2-(2-aminophenyl)sulfanylacetyl]amino]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

Hts01037
CID 5714537
Methyl 3-(2-(2-thienyl)acetamido)thiophene-2-carboxylate
CID 2808202
Methyl 3-[(2-fluorobenzoyl)amino]-2-thiophenecarboxylate
CID 579516
Methyl 3-[(4-cyanobenzoyl)amino]thiophene-2-carboxylate
CID 2808363
Methyl 3-(2-phenylacetamido)thiophene-2-carboxylate
CID 4079571
Methyl 3-acetamido-5-phenylthiophene-2-carboxylate
CID 4114774
Methyl 3-{[(3-nitrophenyl)carbamoyl]amino}thiophene-2-carboxylate
CID 2211094
Methyl 3-({[4-(acetylamino)phenyl]sulfonyl}amino)-4-methylthiophene-2-carboxylate
CID 2808335
Methyl 2-methyl-4-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
CID 2808343
Methyl 3-{[(4-fluoroanilino)carbonyl]amino}-2-thiophenecarboxylate
CID 11837143
Methyl 3-{[(4-methylphenyl)carbamoyl]amino}thiophene-2-carboxylate
CID 24818738
Methyl 3-{[(3,5-dimethylphenyl)carbamoyl]amino}thiophene-2-carboxylate
CID 24819112

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2-aminophenyl)sulfanylacetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-(2-aminophenyl)sulfanylacetyl]amino]thiophene-2-carboxylate (CID 1491012) is methyl 3-[[2-(2-aminophenyl)sulfanylacetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(2-aminophenyl)sulfanylacetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(2-aminophenyl)sulfanylacetyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)CSc1ccccc1N.
What is the InChIKey of methyl 3-[[2-(2-aminophenyl)sulfanylacetyl]amino]thiophene-2-carboxylate?
The InChIKey is KGZXYGFMNLMJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S2/c1-19-14(18)13-10(6-7-20-13)16-12(17)8-21-11-5-3-2-4-9(11)15/h2-7H,8,15H2,1H3,(H,16,17).
What are the key properties of methyl 3-[[2-(2-aminophenyl)sulfanylacetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-(2-aminophenyl)sulfanylacetyl]amino]thiophene-2-carboxylate has a molecular weight of 322.41 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(2-aminophenyl)sulfanylacetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 1491012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).