methyl 3-[3-amino-4-(2-phenylethynyl)-2H-1,3-thiazol-5-yl]thiophene-2-carboxylate

C17H14N2O2S2 — CID 67136160

IUPACmethyl 3-[3-amino-4-(2-phenylethynyl)-2H-1,3-thiazol-5-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1C1=C(C#Cc2ccccc2)N(N)CS1
InChIInChI=1S/C17H14N2O2S2/c1-21-17(20)16-13(9-10-22-16)15-14(19(18)11-23-15)8-7-12-5-3-2-4-6-12/h2-6,9-10H,11,18H2,1H3
InChIKeyCIHLTBNOFWMTSW-UHFFFAOYSA-N
MW342.45 g/mol
LogP3.13
Rot. Bonds2

About methyl 3-[3-amino-4-(2-phenylethynyl)-2H-1,3-thiazol-5-yl]thiophene-2-carboxylate

methyl 3-[3-amino-4-(2-phenylethynyl)-2H-1,3-thiazol-5-yl]thiophene-2-carboxylate (PubChem CID 67136160) has the molecular formula C17H14N2O2S2 and a molecular weight of 342.45 g/mol. Its IUPAC name is methyl 3-[3-amino-4-(2-phenylethynyl)-2H-1,3-thiazol-5-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-amino-4-(2-phenylethynyl)-2H-1,3-thiazol-5-yl]thiophene-2-carboxylate
PubChem CID67136160
Molecular FormulaC17H14N2O2S2
Molecular Weight342.45 g/mol
Exact Mass342.05
IUPAC Namemethyl 3-[3-amino-4-(2-phenylethynyl)-2H-1,3-thiazol-5-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1C1=C(C#Cc2ccccc2)N(N)CS1
InChIInChI=1S/C17H14N2O2S2/c1-21-17(20)16-13(9-10-22-16)15-14(19(18)11-23-15)8-7-12-5-3-2-4-6-12/h2-6,9-10H,11,18H2,1H3
InChIKeyCIHLTBNOFWMTSW-UHFFFAOYSA-N
XLogP3.13
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-amino-4-(2-phenylethynyl)-2H-1,3-thiazol-5-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[3-amino-4-(2-phenylethynyl)-2H-1,3-thiazol-5-yl]thiophene-2-carboxylate (CID 67136160) is methyl 3-[3-amino-4-(2-phenylethynyl)-2H-1,3-thiazol-5-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[3-amino-4-(2-phenylethynyl)-2H-1,3-thiazol-5-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[3-amino-4-(2-phenylethynyl)-2H-1,3-thiazol-5-yl]thiophene-2-carboxylate is COC(=O)c1sccc1C1=C(C#Cc2ccccc2)N(N)CS1.
What is the InChIKey of methyl 3-[3-amino-4-(2-phenylethynyl)-2H-1,3-thiazol-5-yl]thiophene-2-carboxylate?
The InChIKey is CIHLTBNOFWMTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2S2/c1-21-17(20)16-13(9-10-22-16)15-14(19(18)11-23-15)8-7-12-5-3-2-4-6-12/h2-6,9-10H,11,18H2,1H3.
What are the key properties of methyl 3-[3-amino-4-(2-phenylethynyl)-2H-1,3-thiazol-5-yl]thiophene-2-carboxylate?
methyl 3-[3-amino-4-(2-phenylethynyl)-2H-1,3-thiazol-5-yl]thiophene-2-carboxylate has a molecular weight of 342.45 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-amino-4-(2-phenylethynyl)-2H-1,3-thiazol-5-yl]thiophene-2-carboxylate is sourced from PubChem (CID 67136160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).