2,2,2-trifluoroethoxymethyl 5-amino-1-benzothiophene-2-carboxylate

C12H10F3NO3S — CID 106705738

IUPAC2,2,2-trifluoroethoxymethyl 5-amino-1-benzothiophene-2-carboxylate
SMILESNc1ccc2sc(C(=O)OCOCC(F)(F)F)cc2c1
InChIInChI=1S/C12H10F3NO3S/c13-12(14,15)5-18-6-19-11(17)10-4-7-3-8(16)1-2-9(7)20-10/h1-4H,5-6,16H2
InChIKeyRFWLNINRKHEQLQ-UHFFFAOYSA-N
MW305.28 g/mol
LogP3.18
Rot. Bonds4

About 2,2,2-trifluoroethoxymethyl 5-amino-1-benzothiophene-2-carboxylate

2,2,2-trifluoroethoxymethyl 5-amino-1-benzothiophene-2-carboxylate (PubChem CID 106705738) has the molecular formula C12H10F3NO3S and a molecular weight of 305.28 g/mol. Its IUPAC name is 2,2,2-trifluoroethoxymethyl 5-amino-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethoxymethyl 5-amino-1-benzothiophene-2-carboxylate
PubChem CID106705738
Molecular FormulaC12H10F3NO3S
Molecular Weight305.28 g/mol
Exact Mass305.03
IUPAC Name2,2,2-trifluoroethoxymethyl 5-amino-1-benzothiophene-2-carboxylate
SMILESNc1ccc2sc(C(=O)OCOCC(F)(F)F)cc2c1
InChIInChI=1S/C12H10F3NO3S/c13-12(14,15)5-18-6-19-11(17)10-4-7-3-8(16)1-2-9(7)20-10/h1-4H,5-6,16H2
InChIKeyRFWLNINRKHEQLQ-UHFFFAOYSA-N
XLogP3.18
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2,2,2-trifluoroethoxymethyl 5-amino-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

fluoro 5-amino-1-benzothiophene-2-carboxylate
CID 142194565
cyanomethyl 5-amino-1-benzothiophene-2-carboxylate
CID 61322534
2-ethoxyethyl 5-amino-1-benzothiophene-2-carboxylate
CID 61308109
3-ethylsulfonylpropyl 5-amino-1-benzothiophene-2-carboxylate
CID 65095526
5-amino-N-(3,3,3-trifluoropropyl)-1-benzothiophene-2-carboxamide
CID 55174937
2-methylbutyl 5-amino-1-benzothiophene-2-carboxylate
CID 62105155
5-amino-1-benzothiophene-2-carbonyl chloride
CID 18523489
[2-oxo-2-(propylamino)ethyl] 5-amino-1-benzothiophene-2-carboxylate
CID 61321395
(3-bromophenyl)methyl 5-amino-1-benzothiophene-2-carboxylate
CID 63450666
5-amino-N-(3-hydroxy-2,2-dimethylpropyl)-1-benzothiophene-2-carboxamide
CID 115357836
2,2,2-trifluoroethoxymethyl 2-amino-5-methylbenzoate
CID 106705783
(4-ethylcyclohexyl) 5-amino-1-benzothiophene-2-carboxylate
CID 64776497

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethoxymethyl 5-amino-1-benzothiophene-2-carboxylate?
The IUPAC name of 2,2,2-trifluoroethoxymethyl 5-amino-1-benzothiophene-2-carboxylate (CID 106705738) is 2,2,2-trifluoroethoxymethyl 5-amino-1-benzothiophene-2-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethoxymethyl 5-amino-1-benzothiophene-2-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethoxymethyl 5-amino-1-benzothiophene-2-carboxylate is Nc1ccc2sc(C(=O)OCOCC(F)(F)F)cc2c1.
What is the InChIKey of 2,2,2-trifluoroethoxymethyl 5-amino-1-benzothiophene-2-carboxylate?
The InChIKey is RFWLNINRKHEQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3S/c13-12(14,15)5-18-6-19-11(17)10-4-7-3-8(16)1-2-9(7)20-10/h1-4H,5-6,16H2.
What are the key properties of 2,2,2-trifluoroethoxymethyl 5-amino-1-benzothiophene-2-carboxylate?
2,2,2-trifluoroethoxymethyl 5-amino-1-benzothiophene-2-carboxylate has a molecular weight of 305.28 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethoxymethyl 5-amino-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 106705738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).