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

C19H26N2O2S — CID 66943342

IUPACN-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-cyclohexylpropanamide
SMILESN#Cc1c(NC(=O)CCC2CCCCC2)sc2c1CCC(CO)C2
InChIInChI=1S/C19H26N2O2S/c20-11-16-15-8-6-14(12-22)10-17(15)24-19(16)21-18(23)9-7-13-4-2-1-3-5-13/h13-14,22H,1-10,12H2,(H,21,23)
InChIKeyXRWTVNVWYPQVKU-UHFFFAOYSA-N
MW346.50 g/mol
LogP4.02
Rot. Bonds5

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

N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-cyclohexylpropanamide (PubChem CID 66943342) has the molecular formula C19H26N2O2S and a molecular weight of 346.50 g/mol. Its IUPAC name is N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-cyclohexylpropanamide.

Molecular Properties

Compound NameN-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-cyclohexylpropanamide
PubChem CID66943342
Molecular FormulaC19H26N2O2S
Molecular Weight346.50 g/mol
Exact Mass346.17
IUPAC NameN-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-cyclohexylpropanamide
SMILESN#Cc1c(NC(=O)CCC2CCCCC2)sc2c1CCC(CO)C2
InChIInChI=1S/C19H26N2O2S/c20-11-16-15-8-6-14(12-22)10-17(15)24-19(16)21-18(23)9-7-13-4-2-1-3-5-13/h13-14,22H,1-10,12H2,(H,21,23)
InChIKeyXRWTVNVWYPQVKU-UHFFFAOYSA-N
XLogP4.02
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-cyclohexylpropanamide with MolForge

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Related Compounds

N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-cyclopentylpropanamide
CID 4626635
N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-cyclopentylpropanamide
CID 5105021
N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]formamide
CID 58152431
6-(hydroxymethyl)-2-(oxomethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;rubidium(1+)
CID 58152430
N-[3-cyano-6-(2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbutanamide
CID 10065375
N-(3-cyano-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 17173370
N-[(6R)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
CID 40584723
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
3-(azepan-1-yl)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide
CID 705871
4-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 745671
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-chloropropanamide
CID 5140936
4-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate
CID 3678738

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-cyclohexylpropanamide?
The IUPAC name of N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-cyclohexylpropanamide (CID 66943342) is N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-cyclohexylpropanamide.
What is the SMILES notation for N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-cyclohexylpropanamide?
The canonical SMILES for N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-cyclohexylpropanamide is N#Cc1c(NC(=O)CCC2CCCCC2)sc2c1CCC(CO)C2.
What is the InChIKey of N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-cyclohexylpropanamide?
The InChIKey is XRWTVNVWYPQVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2S/c20-11-16-15-8-6-14(12-22)10-17(15)24-19(16)21-18(23)9-7-13-4-2-1-3-5-13/h13-14,22H,1-10,12H2,(H,21,23).
What are the key properties of N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-cyclohexylpropanamide?
N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-cyclohexylpropanamide has a molecular weight of 346.50 g/mol, XLogP of 4.02, 5 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]-3-cyclohexylpropanamide is sourced from PubChem (CID 66943342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).