N-[[1-(hydroxymethyl)cyclohexyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide

C17H23NO2S — CID 115701247

IUPACN-[[1-(hydroxymethyl)cyclohexyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESO=C(NCC1(CO)CCCCC1)C1Cc2ccccc2S1
InChIInChI=1S/C17H23NO2S/c19-12-17(8-4-1-5-9-17)11-18-16(20)15-10-13-6-2-3-7-14(13)21-15/h2-3,6-7,15,19H,1,4-5,8-12H2,(H,18,20)
InChIKeyHCUOGEFUIAUXMV-UHFFFAOYSA-N
MW305.44 g/mol
LogP2.76
Rot. Bonds4

About N-[[1-(hydroxymethyl)cyclohexyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide

N-[[1-(hydroxymethyl)cyclohexyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide (PubChem CID 115701247) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is N-[[1-(hydroxymethyl)cyclohexyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[1-(hydroxymethyl)cyclohexyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
PubChem CID115701247
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC NameN-[[1-(hydroxymethyl)cyclohexyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESO=C(NCC1(CO)CCCCC1)C1Cc2ccccc2S1
InChIInChI=1S/C17H23NO2S/c19-12-17(8-4-1-5-9-17)11-18-16(20)15-10-13-6-2-3-7-14(13)21-15/h2-3,6-7,15,19H,1,4-5,8-12H2,(H,18,20)
InChIKeyHCUOGEFUIAUXMV-UHFFFAOYSA-N
XLogP2.76
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-(chloromethyl)cyclopentyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 115363885
N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 114751808
N-[(1-aminocyclohexyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 119404407
N-[[1-(2-bromoethyl)cyclopropyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 114758545
N-benzyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 17454302
N-propyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 42931099
N-[3-(methylamino)propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79217188
N-(2-aminoethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119383954
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 115362476
N-(2-aminopropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79217051
N-[(2-fluorophenyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 51311123
(2R)-N-[(4-chlorophenyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 40804538

Frequently Asked Questions

What is the IUPAC name of N-[[1-(hydroxymethyl)cyclohexyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[[1-(hydroxymethyl)cyclohexyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide (CID 115701247) is N-[[1-(hydroxymethyl)cyclohexyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[[1-(hydroxymethyl)cyclohexyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[[1-(hydroxymethyl)cyclohexyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide is O=C(NCC1(CO)CCCCC1)C1Cc2ccccc2S1.
What is the InChIKey of N-[[1-(hydroxymethyl)cyclohexyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The InChIKey is HCUOGEFUIAUXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2S/c19-12-17(8-4-1-5-9-17)11-18-16(20)15-10-13-6-2-3-7-14(13)21-15/h2-3,6-7,15,19H,1,4-5,8-12H2,(H,18,20).
What are the key properties of N-[[1-(hydroxymethyl)cyclohexyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
N-[[1-(hydroxymethyl)cyclohexyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide has a molecular weight of 305.44 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(hydroxymethyl)cyclohexyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 115701247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).