N-[1-(hydroxymethyl)-4-methylcyclohexyl]-1-benzothiophene-2-carboxamide

C17H21NO2S — CID 62525440

IUPACN-[1-(hydroxymethyl)-4-methylcyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCC1CCC(CO)(NC(=O)c2cc3ccccc3s2)CC1
InChIInChI=1S/C17H21NO2S/c1-12-6-8-17(11-19,9-7-12)18-16(20)15-10-13-4-2-3-5-14(13)21-15/h2-5,10,12,19H,6-9,11H2,1H3,(H,18,20)
InChIKeyVYUFGSGFPKYSMG-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.57
Rot. Bonds3

About N-[1-(hydroxymethyl)-4-methylcyclohexyl]-1-benzothiophene-2-carboxamide

N-[1-(hydroxymethyl)-4-methylcyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 62525440) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is N-[1-(hydroxymethyl)-4-methylcyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(hydroxymethyl)-4-methylcyclohexyl]-1-benzothiophene-2-carboxamide
PubChem CID62525440
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC NameN-[1-(hydroxymethyl)-4-methylcyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCC1CCC(CO)(NC(=O)c2cc3ccccc3s2)CC1
InChIInChI=1S/C17H21NO2S/c1-12-6-8-17(11-19,9-7-12)18-16(20)15-10-13-4-2-3-5-14(13)21-15/h2-5,10,12,19H,6-9,11H2,1H3,(H,18,20)
InChIKeyVYUFGSGFPKYSMG-UHFFFAOYSA-N
XLogP3.57
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(hydroxymethyl)-4-methylcyclohexyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[1-(hydroxymethyl)-4-methylcyclohexyl]-1-benzothiophene-2-carboxamide (CID 62525440) is N-[1-(hydroxymethyl)-4-methylcyclohexyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[1-(hydroxymethyl)-4-methylcyclohexyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[1-(hydroxymethyl)-4-methylcyclohexyl]-1-benzothiophene-2-carboxamide is CC1CCC(CO)(NC(=O)c2cc3ccccc3s2)CC1.
What is the InChIKey of N-[1-(hydroxymethyl)-4-methylcyclohexyl]-1-benzothiophene-2-carboxamide?
The InChIKey is VYUFGSGFPKYSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-12-6-8-17(11-19,9-7-12)18-16(20)15-10-13-4-2-3-5-14(13)21-15/h2-5,10,12,19H,6-9,11H2,1H3,(H,18,20).
What are the key properties of N-[1-(hydroxymethyl)-4-methylcyclohexyl]-1-benzothiophene-2-carboxamide?
N-[1-(hydroxymethyl)-4-methylcyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 303.43 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(hydroxymethyl)-4-methylcyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 62525440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).