(1R)-N-[(2R)-2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]cyclohex-3-ene-1-carboxamide

C13H16ClNO2S — CID 95988726

IUPAC(1R)-N-[(2R)-2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]cyclohex-3-ene-1-carboxamide
SMILESO=C(NC[C@@H](O)c1ccc(Cl)s1)[C@H]1CC=CCC1
InChIInChI=1S/C13H16ClNO2S/c14-12-7-6-11(18-12)10(16)8-15-13(17)9-4-2-1-3-5-9/h1-2,6-7,9-10,16H,3-5,8H2,(H,15,17)/t9-,10+/m0/s1
InChIKeyWXRHFZWZYIRNPH-VHSXEESVSA-N
MW285.80 g/mol
LogP2.91
Rot. Bonds4

About (1R)-N-[(2R)-2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]cyclohex-3-ene-1-carboxamide

(1R)-N-[(2R)-2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]cyclohex-3-ene-1-carboxamide (PubChem CID 95988726) has the molecular formula C13H16ClNO2S and a molecular weight of 285.80 g/mol. Its IUPAC name is (1R)-N-[(2R)-2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1R)-N-[(2R)-2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]cyclohex-3-ene-1-carboxamide
PubChem CID95988726
Molecular FormulaC13H16ClNO2S
Molecular Weight285.80 g/mol
Exact Mass285.06
IUPAC Name(1R)-N-[(2R)-2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]cyclohex-3-ene-1-carboxamide
SMILESO=C(NC[C@@H](O)c1ccc(Cl)s1)[C@H]1CC=CCC1
InChIInChI=1S/C13H16ClNO2S/c14-12-7-6-11(18-12)10(16)8-15-13(17)9-4-2-1-3-5-9/h1-2,6-7,9-10,16H,3-5,8H2,(H,15,17)/t9-,10+/m0/s1
InChIKeyWXRHFZWZYIRNPH-VHSXEESVSA-N
XLogP2.91
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.80
LogP ≤ 52.91
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-[(2S)-2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]oxane-4-carboxamide
CID 95988654
(1R)-N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]cyclohex-3-ene-1-carboxamide
CID 100725124
N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]cyclohex-3-ene-1-carboxamide
CID 111108754
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-cyclohexyl-2-methylguanidine;hydroiodide
CID 119139318
(1R)-N-[(2S)-2-(2-chlorophenyl)-2-methoxyethyl]cyclohex-3-ene-1-carboxamide
CID 99592280
(1R)-N-[(2-chlorophenyl)methyl]cyclohex-3-ene-1-carboxamide
CID 9401002
(1R)-N-[(3S)-3-(3-chlorophenyl)-3-hydroxypropyl]cyclohex-3-ene-1-carboxamide
CID 100696828
N-[2-hydroxy-3-(2-oxo-1-pyridinyl)propyl]cyclohex-3-ene-1-carboxamide
CID 90624993
N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]cyclohex-3-ene-1-carboxamide
CID 73167874
methyl 1-[N-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 119139589
(1R)-N-[(2S)-2-(dimethylamino)-2-phenylethyl]cyclohex-3-ene-1-carboxamide
CID 32730507
(1S)-N-[(2R)-2-(dimethylamino)-2-phenylethyl]cyclohex-3-ene-1-carboxamide
CID 32730513

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(2R)-2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of (1R)-N-[(2R)-2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]cyclohex-3-ene-1-carboxamide (CID 95988726) is (1R)-N-[(2R)-2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1R)-N-[(2R)-2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1R)-N-[(2R)-2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]cyclohex-3-ene-1-carboxamide is O=C(NC[C@@H](O)c1ccc(Cl)s1)[C@H]1CC=CCC1.
What is the InChIKey of (1R)-N-[(2R)-2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is WXRHFZWZYIRNPH-VHSXEESVSA-N. The full InChI is InChI=1S/C13H16ClNO2S/c14-12-7-6-11(18-12)10(16)8-15-13(17)9-4-2-1-3-5-9/h1-2,6-7,9-10,16H,3-5,8H2,(H,15,17)/t9-,10+/m0/s1.
What are the key properties of (1R)-N-[(2R)-2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]cyclohex-3-ene-1-carboxamide?
(1R)-N-[(2R)-2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 285.80 g/mol, XLogP of 2.91, 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-(5-chlorothiophen-2-yl)-2-hydroxyethyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 95988726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).