N-[(4-hydroxycyclohexyl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C17H25NO2S — CID 106123904

IUPACN-[(4-hydroxycyclohexyl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC1CCc2sc(C(=O)NCC3CCC(O)CC3)cc2C1
InChIInChI=1S/C17H25NO2S/c1-11-2-7-15-13(8-11)9-16(21-15)17(20)18-10-12-3-5-14(19)6-4-12/h9,11-12,14,19H,2-8,10H2,1H3,(H,18,20)
InChIKeyBQUKTRSZLLGNBU-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.15
Rot. Bonds3

About N-[(4-hydroxycyclohexyl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[(4-hydroxycyclohexyl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 106123904) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is N-[(4-hydroxycyclohexyl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(4-hydroxycyclohexyl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID106123904
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC NameN-[(4-hydroxycyclohexyl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC1CCc2sc(C(=O)NCC3CCC(O)CC3)cc2C1
InChIInChI=1S/C17H25NO2S/c1-11-2-7-15-13(8-11)9-16(21-15)17(20)18-10-12-3-5-14(19)6-4-12/h9,11-12,14,19H,2-8,10H2,1H3,(H,18,20)
InChIKeyBQUKTRSZLLGNBU-UHFFFAOYSA-N
XLogP3.15
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-hydroxycyclohexyl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 64927534
N-(2-amino-2-methylpropyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 119626559
N-(4-hydroxybutyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 106843000
2-methyl-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]propanoic acid
CID 62676210
N-(2-cyclopropyl-2-hydroxyethyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 63294082
(5S)-5-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 52503977
(5S)-N-[(2R)-2,3-dihydroxy-2-methylpropyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 97102523
N-(3-aminobutyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 119495611
methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7987070
(5R)-N-[(4-fluorophenyl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 2549195
1-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81369479
5-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 134026876

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxycyclohexyl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(4-hydroxycyclohexyl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 106123904) is N-[(4-hydroxycyclohexyl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(4-hydroxycyclohexyl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(4-hydroxycyclohexyl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CC1CCc2sc(C(=O)NCC3CCC(O)CC3)cc2C1.
What is the InChIKey of N-[(4-hydroxycyclohexyl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is BQUKTRSZLLGNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-11-2-7-15-13(8-11)9-16(21-15)17(20)18-10-12-3-5-14(19)6-4-12/h9,11-12,14,19H,2-8,10H2,1H3,(H,18,20).
What are the key properties of N-[(4-hydroxycyclohexyl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[(4-hydroxycyclohexyl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 307.46 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxycyclohexyl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 106123904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).