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

C11H12N2O2S — CID 58152431

IUPACN-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]formamide
SMILESN#Cc1c(NC=O)sc2c1CCC(CO)C2
InChIInChI=1S/C11H12N2O2S/c12-4-9-8-2-1-7(5-14)3-10(8)16-11(9)13-6-15/h6-7,14H,1-3,5H2,(H,13,15)
InChIKeyYROXRQBZJBILRF-UHFFFAOYSA-N
MW236.30 g/mol
LogP1.29
Rot. Bonds3

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

N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]formamide (PubChem CID 58152431) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]formamide.

Molecular Properties

Compound NameN-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]formamide
PubChem CID58152431
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC NameN-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]formamide
SMILESN#Cc1c(NC=O)sc2c1CCC(CO)C2
InChIInChI=1S/C11H12N2O2S/c12-4-9-8-2-1-7(5-14)3-10(8)16-11(9)13-6-15/h6-7,14H,1-3,5H2,(H,13,15)
InChIKeyYROXRQBZJBILRF-UHFFFAOYSA-N
XLogP1.29
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.29
H-Bond Donors ≤ 52
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-(methoxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]formamide
CID 58152366
6-(hydroxymethyl)-2-(oxomethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;rubidium(1+)
CID 58152430
N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-cyclohexylpropanamide
CID 66943342
N-[(6R)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
CID 40584723
N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-methoxyphenyl)prop-2-enamide
CID 66944066
N-(3-cyano-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 17173370
[(6S)-3-cyano-2-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-methylcarbamate
CID 143626225
(E)-N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-ethoxyphenyl)prop-2-enamide
CID 58152201
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-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3,5-dimethylpiperidin-1-yl)acetamide
CID 17282585

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]formamide?
The IUPAC name of N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]formamide (CID 58152431) is N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]formamide.
What is the SMILES notation for N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]formamide?
The canonical SMILES for N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]formamide is N#Cc1c(NC=O)sc2c1CCC(CO)C2.
What is the InChIKey of N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]formamide?
The InChIKey is YROXRQBZJBILRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c12-4-9-8-2-1-7(5-14)3-10(8)16-11(9)13-6-15/h6-7,14H,1-3,5H2,(H,13,15).
What are the key properties of N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]formamide?
N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]formamide has a molecular weight of 236.30 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]formamide is sourced from PubChem (CID 58152431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).