ethyl 5-amino-4-(3-hydroxyprop-1-ynyl)-1-benzothiophene-2-carboxylate

C14H13NO3S — CID 102281908

IUPACethyl 5-amino-4-(3-hydroxyprop-1-ynyl)-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2c(C#CCO)c(N)ccc2s1
InChIInChI=1S/C14H13NO3S/c1-2-18-14(17)13-8-10-9(4-3-7-16)11(15)5-6-12(10)19-13/h5-6,8,16H,2,7,15H2,1H3
InChIKeyTVZCNKRCFANANM-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.00
Rot. Bonds2

About ethyl 5-amino-4-(3-hydroxyprop-1-ynyl)-1-benzothiophene-2-carboxylate

ethyl 5-amino-4-(3-hydroxyprop-1-ynyl)-1-benzothiophene-2-carboxylate (PubChem CID 102281908) has the molecular formula C14H13NO3S and a molecular weight of 275.33 g/mol. Its IUPAC name is ethyl 5-amino-4-(3-hydroxyprop-1-ynyl)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-(3-hydroxyprop-1-ynyl)-1-benzothiophene-2-carboxylate
PubChem CID102281908
Molecular FormulaC14H13NO3S
Molecular Weight275.33 g/mol
Exact Mass275.06
IUPAC Nameethyl 5-amino-4-(3-hydroxyprop-1-ynyl)-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2c(C#CCO)c(N)ccc2s1
InChIInChI=1S/C14H13NO3S/c1-2-18-14(17)13-8-10-9(4-3-7-16)11(15)5-6-12(10)19-13/h5-6,8,16H,2,7,15H2,1H3
InChIKeyTVZCNKRCFANANM-UHFFFAOYSA-N
XLogP2.00
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 5-amino-4-(3-hydroxyprop-1-ynyl)-1-benzothiophene-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

diethyl thieno[3,2-e][1]benzothiole-2,7-dicarboxylate
CID 171984196
ethyl 2-phenylthieno[2,3-g][1,3]benzothiazole-7-carboxylate
CID 102526742
ethyl 4-amino-5-methylthiophene-2-carboxylate
CID 61310193
ethyl 2-(4-fluorophenyl)thieno[2,3-g][1,3]benzothiazole-7-carboxylate
CID 102526744
ethyl 7-trimethylsilyl-6H-thieno[3,2-e]indole-2-carboxylate
CID 102281917
ethyl 4-bromo-6-chloro-1-benzothiophene-2-carboxylate
CID 169494860
ethyl 5-fluoro-1-benzothiophene-2-carboxylate
CID 23261724
ethyl thieno[3,2-b][1]benzothiole-2-carboxylate
CID 56691109
diethyl 3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate
CID 11290764
diethyl 5-aminothiophene-2,4-dicarboxylate
CID 4082907
ethyl 7-bromo-4-chloro-1-benzothiophene-2-carboxylate
CID 67185420
diethyl thieno[2,3-b]thiophene-2,5-dicarboxylate
CID 11033401

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-(3-hydroxyprop-1-ynyl)-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 5-amino-4-(3-hydroxyprop-1-ynyl)-1-benzothiophene-2-carboxylate (CID 102281908) is ethyl 5-amino-4-(3-hydroxyprop-1-ynyl)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-(3-hydroxyprop-1-ynyl)-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-amino-4-(3-hydroxyprop-1-ynyl)-1-benzothiophene-2-carboxylate is CCOC(=O)c1cc2c(C#CCO)c(N)ccc2s1.
What is the InChIKey of ethyl 5-amino-4-(3-hydroxyprop-1-ynyl)-1-benzothiophene-2-carboxylate?
The InChIKey is TVZCNKRCFANANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3S/c1-2-18-14(17)13-8-10-9(4-3-7-16)11(15)5-6-12(10)19-13/h5-6,8,16H,2,7,15H2,1H3.
What are the key properties of ethyl 5-amino-4-(3-hydroxyprop-1-ynyl)-1-benzothiophene-2-carboxylate?
ethyl 5-amino-4-(3-hydroxyprop-1-ynyl)-1-benzothiophene-2-carboxylate has a molecular weight of 275.33 g/mol, XLogP of 2.00, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-4-(3-hydroxyprop-1-ynyl)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 102281908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).