4-amino-2-ethoxy-1-benzothiophene-3-carbonitrile

C11H10N2OS — CID 131554708

IUPAC4-amino-2-ethoxy-1-benzothiophene-3-carbonitrile
SMILESCCOc1sc2cccc(N)c2c1C#N
InChIInChI=1S/C11H10N2OS/c1-2-14-11-7(6-12)10-8(13)4-3-5-9(10)15-11/h3-5H,2,13H2,1H3
InChIKeyILJYZCGRVZYOEQ-UHFFFAOYSA-N
MW218.28 g/mol
LogP2.75
Rot. Bonds2

About 4-amino-2-ethoxy-1-benzothiophene-3-carbonitrile

4-amino-2-ethoxy-1-benzothiophene-3-carbonitrile (PubChem CID 131554708) has the molecular formula C11H10N2OS and a molecular weight of 218.28 g/mol. Its IUPAC name is 4-amino-2-ethoxy-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name4-amino-2-ethoxy-1-benzothiophene-3-carbonitrile
PubChem CID131554708
Molecular FormulaC11H10N2OS
Molecular Weight218.28 g/mol
Exact Mass218.05
IUPAC Name4-amino-2-ethoxy-1-benzothiophene-3-carbonitrile
SMILESCCOc1sc2cccc(N)c2c1C#N
InChIInChI=1S/C11H10N2OS/c1-2-14-11-7(6-12)10-8(13)4-3-5-9(10)15-11/h3-5H,2,13H2,1H3
InChIKeyILJYZCGRVZYOEQ-UHFFFAOYSA-N
XLogP2.75
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-sulfanyl-1-benzothiophene-3-carbonitrile
CID 131191571
4-amino-3-methoxy-1-benzothiophene-2-carbonitrile
CID 130961149
9-aminodibenzothiophene-1-carbonitrile
CID 146518080
2,6-diethoxybenzonitrile
CID 3018118
2-amino-6-[2-(2-ethoxyethoxy)ethoxy]benzonitrile
CID 67399827
2-amino-6-[(2R)-2-aminobutoxy]benzonitrile
CID 69055287
6-amino-2-cyano-3-ethoxybenzenesulfonic acid
CID 154186892
2-(chloromethyl)-4-methyl-1-benzothiophene-3-carbonitrile
CID 130885331
3-bromo-4-ethoxy-1-benzothiophen-2-amine
CID 131098465
2-bromo-4-chloro-3-ethoxy-1-benzothiophene
CID 131034318
2-amino-4-ethoxy-1-benzothiophene-3-thiol
CID 130816645
6-amino-3-ethoxy-2-methylbenzonitrile
CID 82014812

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-ethoxy-1-benzothiophene-3-carbonitrile?
The IUPAC name of 4-amino-2-ethoxy-1-benzothiophene-3-carbonitrile (CID 131554708) is 4-amino-2-ethoxy-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 4-amino-2-ethoxy-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 4-amino-2-ethoxy-1-benzothiophene-3-carbonitrile is CCOc1sc2cccc(N)c2c1C#N.
What is the InChIKey of 4-amino-2-ethoxy-1-benzothiophene-3-carbonitrile?
The InChIKey is ILJYZCGRVZYOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2OS/c1-2-14-11-7(6-12)10-8(13)4-3-5-9(10)15-11/h3-5H,2,13H2,1H3.
What are the key properties of 4-amino-2-ethoxy-1-benzothiophene-3-carbonitrile?
4-amino-2-ethoxy-1-benzothiophene-3-carbonitrile has a molecular weight of 218.28 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-ethoxy-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 131554708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).