N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]cyclohex-3-ene-1-carboxamide

C17H19NO2S — CID 91630853

IUPACN-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]cyclohex-3-ene-1-carboxamide
SMILESO=C(NCC(O)c1csc2ccccc12)C1CC=CCC1
InChIInChI=1S/C17H19NO2S/c19-15(10-18-17(20)12-6-2-1-3-7-12)14-11-21-16-9-5-4-8-13(14)16/h1-2,4-5,8-9,11-12,15,19H,3,6-7,10H2,(H,18,20)
InChIKeyIHJAVHBAWUJJFD-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.41
Rot. Bonds4

About N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]cyclohex-3-ene-1-carboxamide

N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]cyclohex-3-ene-1-carboxamide (PubChem CID 91630853) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]cyclohex-3-ene-1-carboxamide
PubChem CID91630853
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC NameN-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]cyclohex-3-ene-1-carboxamide
SMILESO=C(NCC(O)c1csc2ccccc12)C1CC=CCC1
InChIInChI=1S/C17H19NO2S/c19-15(10-18-17(20)12-6-2-1-3-7-12)14-11-21-16-9-5-4-8-13(14)16/h1-2,4-5,8-9,11-12,15,19H,3,6-7,10H2,(H,18,20)
InChIKeyIHJAVHBAWUJJFD-UHFFFAOYSA-N
XLogP3.41
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]cyclohex-3-ene-1-carboxamide (CID 91630853) is N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]cyclohex-3-ene-1-carboxamide is O=C(NCC(O)c1csc2ccccc12)C1CC=CCC1.
What is the InChIKey of N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is IHJAVHBAWUJJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c19-15(10-18-17(20)12-6-2-1-3-7-12)14-11-21-16-9-5-4-8-13(14)16/h1-2,4-5,8-9,11-12,15,19H,3,6-7,10H2,(H,18,20).
What are the key properties of N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]cyclohex-3-ene-1-carboxamide?
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 301.41 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 91630853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).