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

C17H19NO2S — CID 100725124

IUPAC(1R)-N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]cyclohex-3-ene-1-carboxamide
SMILESO=C(NC[C@H](O)c1csc2ccccc12)[C@H]1CC=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)/t12-,15-/m0/s1
InChIKeyIHJAVHBAWUJJFD-WFASDCNBSA-N
MW301.41 g/mol
LogP3.41
Rot. Bonds4

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

(1R)-N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]cyclohex-3-ene-1-carboxamide (PubChem CID 100725124) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is (1R)-N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1R)-N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]cyclohex-3-ene-1-carboxamide
PubChem CID100725124
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name(1R)-N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]cyclohex-3-ene-1-carboxamide
SMILESO=C(NC[C@H](O)c1csc2ccccc12)[C@H]1CC=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)/t12-,15-/m0/s1
InChIKeyIHJAVHBAWUJJFD-WFASDCNBSA-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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Related Compounds

N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-cyclopentylsulfanylacetamide
CID 91630824
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-methylpropanamide
CID 121179337
N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]benzamide
CID 100724295
[2-[[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]amino]-2-oxoethyl] acetate
CID 91630866
(1R)-N-[(2R)-2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]cyclohex-3-ene-1-carboxamide
CID 95988726
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-phenylmethoxyacetamide
CID 121179497
N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]furan-2-carboxamide
CID 100724264
N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2,6-difluorobenzamide
CID 100724458
N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 100724436
N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1,3-benzothiazole-2-carboxamide
CID 100724754
(1S)-N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]cyclohex-3-ene-1-carboxamide
CID 97019867
(1R)-N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]cyclohex-3-ene-1-carboxamide
CID 97019865

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of (1R)-N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]cyclohex-3-ene-1-carboxamide (CID 100725124) is (1R)-N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1R)-N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1R)-N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]cyclohex-3-ene-1-carboxamide is O=C(NC[C@H](O)c1csc2ccccc12)[C@H]1CC=CCC1.
What is the InChIKey of (1R)-N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is IHJAVHBAWUJJFD-WFASDCNBSA-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)/t12-,15-/m0/s1.
What are the key properties of (1R)-N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]cyclohex-3-ene-1-carboxamide?
(1R)-N-[(2R)-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 (1R)-N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 100725124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).