(1S,6R)-6-(1-thiophen-2-ylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

C15H19NO3S — CID 104962113

IUPAC(1S,6R)-6-(1-thiophen-2-ylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC(Cc1cccs1)NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C15H19NO3S/c1-10(9-11-5-4-8-20-11)16-14(17)12-6-2-3-7-13(12)15(18)19/h2-5,8,10,12-13H,6-7,9H2,1H3,(H,16,17)(H,18,19)/t10?,12-,13+/m1/s1
InChIKeyUHPPDLMPRPQBGQ-SOYIIFOFSA-N
MW293.39 g/mol
LogP2.46
Rot. Bonds5

About (1S,6R)-6-(1-thiophen-2-ylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-(1-thiophen-2-ylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 104962113) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is (1S,6R)-6-(1-thiophen-2-ylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-(1-thiophen-2-ylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID104962113
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name(1S,6R)-6-(1-thiophen-2-ylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC(Cc1cccs1)NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C15H19NO3S/c1-10(9-11-5-4-8-20-11)16-14(17)12-6-2-3-7-13(12)15(18)19/h2-5,8,10,12-13H,6-7,9H2,1H3,(H,16,17)(H,18,19)/t10?,12-,13+/m1/s1
InChIKeyUHPPDLMPRPQBGQ-SOYIIFOFSA-N
XLogP2.46
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.46
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

cis-(1S,2R)-2-(1-thiophen-2-ylpropan-2-ylcarbamoyl)cyclopentane-1-carboxylic acid
CID 114091889
(1S,6R)-6-[(2-methyl-1-thiophen-2-ylpropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 103710109
2-amino-N-(1-thiophen-2-ylpropan-2-yl)cyclohexane-1-carboxamide
CID 64824515
N-[(2R)-1-thiophen-2-ylpropan-2-yl]cyclobutanecarboxamide
CID 51897806
cis-(1R,3S)-2,2-dimethyl-3-(1-thiophen-2-ylpropan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 114091890
4-[methyl(1-thiophen-2-ylpropan-2-ylcarbamoyl)amino]oxolane-3-carboxylic acid
CID 66265939
(1R,6S)-6-[[(2S)-butan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 124745374
(2S)-N-(1-thiophen-2-ylpropan-2-yl)pyrrolidine-2-carboxamide
CID 61178552
2-[methyl(1-thiophen-2-ylpropan-2-ylcarbamoyl)amino]propanoic acid
CID 63292232
methane;N-(1-thiophen-2-ylpropan-2-yl)benzamide
CID 159530206
(1S,6R)-6-(1-methoxypropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104961987
(1S,6R)-6-(1-cyclopropylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962458

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-(1-thiophen-2-ylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-(1-thiophen-2-ylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 104962113) is (1S,6R)-6-(1-thiophen-2-ylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-(1-thiophen-2-ylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-(1-thiophen-2-ylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is CC(Cc1cccs1)NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O.
What is the InChIKey of (1S,6R)-6-(1-thiophen-2-ylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is UHPPDLMPRPQBGQ-SOYIIFOFSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-10(9-11-5-4-8-20-11)16-14(17)12-6-2-3-7-13(12)15(18)19/h2-5,8,10,12-13H,6-7,9H2,1H3,(H,16,17)(H,18,19)/t10?,12-,13+/m1/s1.
What are the key properties of (1S,6R)-6-(1-thiophen-2-ylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-(1-thiophen-2-ylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 293.39 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-(1-thiophen-2-ylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 104962113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).