cyanomethyl 5-amino-1-benzothiophene-2-carboxylate

C11H8N2O2S — CID 61322534

IUPACcyanomethyl 5-amino-1-benzothiophene-2-carboxylate
SMILESN#CCOC(=O)c1cc2cc(N)ccc2s1
InChIInChI=1S/C11H8N2O2S/c12-3-4-15-11(14)10-6-7-5-8(13)1-2-9(7)16-10/h1-2,5-6H,4,13H2
InChIKeyOTYASCXLLZNKLL-UHFFFAOYSA-N
MW232.26 g/mol
LogP2.16
Rot. Bonds2

About cyanomethyl 5-amino-1-benzothiophene-2-carboxylate

cyanomethyl 5-amino-1-benzothiophene-2-carboxylate (PubChem CID 61322534) has the molecular formula C11H8N2O2S and a molecular weight of 232.26 g/mol. Its IUPAC name is cyanomethyl 5-amino-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namecyanomethyl 5-amino-1-benzothiophene-2-carboxylate
PubChem CID61322534
Molecular FormulaC11H8N2O2S
Molecular Weight232.26 g/mol
Exact Mass232.03
IUPAC Namecyanomethyl 5-amino-1-benzothiophene-2-carboxylate
SMILESN#CCOC(=O)c1cc2cc(N)ccc2s1
InChIInChI=1S/C11H8N2O2S/c12-3-4-15-11(14)10-6-7-5-8(13)1-2-9(7)16-10/h1-2,5-6H,4,13H2
InChIKeyOTYASCXLLZNKLL-UHFFFAOYSA-N
XLogP2.16
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

fluoro 5-amino-1-benzothiophene-2-carboxylate
CID 142194565
2-methylbutyl 5-amino-1-benzothiophene-2-carboxylate
CID 62105155
2,2,2-trifluoroethoxymethyl 5-amino-1-benzothiophene-2-carboxylate
CID 106705738
2-ethoxyethyl 5-amino-1-benzothiophene-2-carboxylate
CID 61308109
3-ethylsulfonylpropyl 5-amino-1-benzothiophene-2-carboxylate
CID 65095526
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
cyanomethyl 4-amino-5-methylthiophene-2-carboxylate
CID 61316963
(4-ethylcyclohexyl) 5-amino-1-benzothiophene-2-carboxylate
CID 64776497
5-amino-N-hydroxy-1-benzothiophene-2-carboxamide;ethane
CID 143296605
2-(oxolan-2-yl)ethyl 5-amino-1-benzothiophene-2-carboxylate
CID 65166037

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 5-amino-1-benzothiophene-2-carboxylate?
The IUPAC name of cyanomethyl 5-amino-1-benzothiophene-2-carboxylate (CID 61322534) is cyanomethyl 5-amino-1-benzothiophene-2-carboxylate.
What is the SMILES notation for cyanomethyl 5-amino-1-benzothiophene-2-carboxylate?
The canonical SMILES for cyanomethyl 5-amino-1-benzothiophene-2-carboxylate is N#CCOC(=O)c1cc2cc(N)ccc2s1.
What is the InChIKey of cyanomethyl 5-amino-1-benzothiophene-2-carboxylate?
The InChIKey is OTYASCXLLZNKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O2S/c12-3-4-15-11(14)10-6-7-5-8(13)1-2-9(7)16-10/h1-2,5-6H,4,13H2.
What are the key properties of cyanomethyl 5-amino-1-benzothiophene-2-carboxylate?
cyanomethyl 5-amino-1-benzothiophene-2-carboxylate has a molecular weight of 232.26 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 5-amino-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 61322534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).