(2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-6-yl)methyl acetate

C12H14N2O2S — CID 58152454

IUPAC(2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-6-yl)methyl acetate
SMILESCC(=O)OCC1CCc2c(sc(N)c2C#N)C1
InChIInChI=1S/C12H14N2O2S/c1-7(15)16-6-8-2-3-9-10(5-13)12(14)17-11(9)4-8/h8H,2-4,6,14H2,1H3
InChIKeyQWDJQDGWCNANGT-UHFFFAOYSA-N
MW250.32 g/mol
LogP1.87
Rot. Bonds2

About (2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-6-yl)methyl acetate

(2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-6-yl)methyl acetate (PubChem CID 58152454) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is (2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-6-yl)methyl acetate.

Molecular Properties

Compound Name(2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-6-yl)methyl acetate
PubChem CID58152454
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name(2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-6-yl)methyl acetate
SMILESCC(=O)OCC1CCc2c(sc(N)c2C#N)C1
InChIInChI=1S/C12H14N2O2S/c1-7(15)16-6-8-2-3-9-10(5-13)12(14)17-11(9)4-8/h8H,2-4,6,14H2,1H3
InChIKeyQWDJQDGWCNANGT-UHFFFAOYSA-N
XLogP1.87
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 2887397
[(6S)-3-cyano-2-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-methylcarbamate
CID 143626225
[3-cyano-2-(3-pyridin-3-ylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl acetate
CID 66942283
N-(3-cyano-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 17173370
(5S)-2-amino-3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylic acid
CID 99996019
N-[3-cyano-6-(methoxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]formamide
CID 58152366
N-[(6R)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
CID 40584723
6-acetyl-2-amino-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
CID 42281672
N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]formamide
CID 58152431
N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-cyclopentylpropanamide
CID 4626635
2-amino-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile
CID 601417
2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
CID 605976

Frequently Asked Questions

What is the IUPAC name of (2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-6-yl)methyl acetate?
The IUPAC name of (2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-6-yl)methyl acetate (CID 58152454) is (2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-6-yl)methyl acetate.
What is the SMILES notation for (2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-6-yl)methyl acetate?
The canonical SMILES for (2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-6-yl)methyl acetate is CC(=O)OCC1CCc2c(sc(N)c2C#N)C1.
What is the InChIKey of (2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-6-yl)methyl acetate?
The InChIKey is QWDJQDGWCNANGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-7(15)16-6-8-2-3-9-10(5-13)12(14)17-11(9)4-8/h8H,2-4,6,14H2,1H3.
What are the key properties of (2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-6-yl)methyl acetate?
(2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-6-yl)methyl acetate has a molecular weight of 250.32 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-6-yl)methyl acetate is sourced from PubChem (CID 58152454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).