N-[3-cyano-6-(methoxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]formamide

C12H14N2O2S — CID 58152366

IUPACN-[3-cyano-6-(methoxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]formamide
SMILESCOCC1CCc2c(sc(NC=O)c2C#N)C1
InChIInChI=1S/C12H14N2O2S/c1-16-6-8-2-3-9-10(5-13)12(14-7-15)17-11(9)4-8/h7-8H,2-4,6H2,1H3,(H,14,15)
InChIKeyFRHOHHJKHCYIEJ-UHFFFAOYSA-N
MW250.32 g/mol
LogP1.94
Rot. Bonds4

About N-[3-cyano-6-(methoxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]formamide

N-[3-cyano-6-(methoxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]formamide (PubChem CID 58152366) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is N-[3-cyano-6-(methoxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]formamide.

Molecular Properties

Compound NameN-[3-cyano-6-(methoxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]formamide
PubChem CID58152366
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC NameN-[3-cyano-6-(methoxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]formamide
SMILESCOCC1CCc2c(sc(NC=O)c2C#N)C1
InChIInChI=1S/C12H14N2O2S/c1-16-6-8-2-3-9-10(5-13)12(14-7-15)17-11(9)4-8/h7-8H,2-4,6H2,1H3,(H,14,15)
InChIKeyFRHOHHJKHCYIEJ-UHFFFAOYSA-N
XLogP1.94
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]formamide
CID 58152431
[(6S)-3-cyano-2-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-methylcarbamate
CID 143626225
N-[(6R)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
CID 40584723
N-(3-cyano-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 17173370
6-(hydroxymethyl)-2-(oxomethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;rubidium(1+)
CID 58152430
N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,4-dimethoxybenzamide
CID 4161377
(2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-6-yl)methyl acetate
CID 58152454
N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,6-dimethoxybenzamide
CID 5211683
N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-cyclopentylpropanamide
CID 4626635
trans-(1S,2S)-2-[[(6R)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1222680
N-[3-cyano-6-(2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbutanamide
CID 10065375
N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-methoxyphenyl)prop-2-enamide
CID 66944066

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-6-(methoxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]formamide?
The IUPAC name of N-[3-cyano-6-(methoxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]formamide (CID 58152366) is N-[3-cyano-6-(methoxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]formamide.
What is the SMILES notation for N-[3-cyano-6-(methoxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]formamide?
The canonical SMILES for N-[3-cyano-6-(methoxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]formamide is COCC1CCc2c(sc(NC=O)c2C#N)C1.
What is the InChIKey of N-[3-cyano-6-(methoxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]formamide?
The InChIKey is FRHOHHJKHCYIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-16-6-8-2-3-9-10(5-13)12(14-7-15)17-11(9)4-8/h7-8H,2-4,6H2,1H3,(H,14,15).
What are the key properties of N-[3-cyano-6-(methoxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]formamide?
N-[3-cyano-6-(methoxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]formamide has a molecular weight of 250.32 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-6-(methoxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]formamide is sourced from PubChem (CID 58152366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).