(1R,2R,3R,4R)-3-[[3-(cyclohexylcarbamoyl)-4,5-dimethylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

C23H30N2O4S — CID 124717241

IUPAC(1R,2R,3R,4R)-3-[[3-(cyclohexylcarbamoyl)-4,5-dimethylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESCc1sc(NC(=O)[C@H]2[C@H](C(=O)O)[C@H]3C=C[C@H]2CC3)c(C(=O)NC2CCCCC2)c1C
InChIInChI=1S/C23H30N2O4S/c1-12-13(2)30-22(17(12)20(26)24-16-6-4-3-5-7-16)25-21(27)18-14-8-10-15(11-9-14)19(18)23(28)29/h8,10,14-16,18-19H,3-7,9,11H2,1-2H3,(H,24,26)(H,25,27)(H,28,29)/t14-,15-,18+,19+/m0/s1
InChIKeyWGYHLOSQUOFJSW-ILRDRHFLSA-N
MW430.57 g/mol
LogP4.28
Rot. Bonds5

About (1R,2R,3R,4R)-3-[[3-(cyclohexylcarbamoyl)-4,5-dimethylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

(1R,2R,3R,4R)-3-[[3-(cyclohexylcarbamoyl)-4,5-dimethylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (PubChem CID 124717241) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is (1R,2R,3R,4R)-3-[[3-(cyclohexylcarbamoyl)-4,5-dimethylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3R,4R)-3-[[3-(cyclohexylcarbamoyl)-4,5-dimethylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
PubChem CID124717241
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC Name(1R,2R,3R,4R)-3-[[3-(cyclohexylcarbamoyl)-4,5-dimethylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESCc1sc(NC(=O)[C@H]2[C@H](C(=O)O)[C@H]3C=C[C@H]2CC3)c(C(=O)NC2CCCCC2)c1C
InChIInChI=1S/C23H30N2O4S/c1-12-13(2)30-22(17(12)20(26)24-16-6-4-3-5-7-16)25-21(27)18-14-8-10-15(11-9-14)19(18)23(28)29/h8,10,14-16,18-19H,3-7,9,11H2,1-2H3,(H,24,26)(H,25,27)(H,28,29)/t14-,15-,18+,19+/m0/s1
InChIKeyWGYHLOSQUOFJSW-ILRDRHFLSA-N
XLogP4.28
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,3R,4R)-3-[[3-(cyclohexylcarbamoyl)-4,5-dimethylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid with MolForge

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Related Compounds

3-[[3-(cyclohexylcarbamoyl)-4,5-dimethylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 17377206
(1R,2S,3R,4S)-3-[[3-(cyclopentylcarbamoyl)-4,5-dimethylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51705925
(1R,2S,3S,4R)-3-[[3-(cyclopentylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98300349
(1R,2S,3S,4R)-3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98088116
(1R,2S,3S,4S)-3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 840176
3-[(4-ethyl-3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 4118856
3-[[3-(cyclopentylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 17377046
(2R,3R)-3-[[3-(cyclopentylcarbamoyl)-4-ethyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 27527054
(1R,2R,3S,4R)-3-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 124714125
(1R,2R,3S,4R)-3-[[(6R)-3-(cyclopropylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 124713967
3-[[3-(cyclopentylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 17377036
(1R,2S,3S,4S)-3-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 988888

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R)-3-[[3-(cyclohexylcarbamoyl)-4,5-dimethylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,3R,4R)-3-[[3-(cyclohexylcarbamoyl)-4,5-dimethylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (CID 124717241) is (1R,2R,3R,4R)-3-[[3-(cyclohexylcarbamoyl)-4,5-dimethylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3R,4R)-3-[[3-(cyclohexylcarbamoyl)-4,5-dimethylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3R,4R)-3-[[3-(cyclohexylcarbamoyl)-4,5-dimethylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is Cc1sc(NC(=O)[C@H]2[C@H](C(=O)O)[C@H]3C=C[C@H]2CC3)c(C(=O)NC2CCCCC2)c1C.
What is the InChIKey of (1R,2R,3R,4R)-3-[[3-(cyclohexylcarbamoyl)-4,5-dimethylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The InChIKey is WGYHLOSQUOFJSW-ILRDRHFLSA-N. The full InChI is InChI=1S/C23H30N2O4S/c1-12-13(2)30-22(17(12)20(26)24-16-6-4-3-5-7-16)25-21(27)18-14-8-10-15(11-9-14)19(18)23(28)29/h8,10,14-16,18-19H,3-7,9,11H2,1-2H3,(H,24,26)(H,25,27)(H,28,29)/t14-,15-,18+,19+/m0/s1.
What are the key properties of (1R,2R,3R,4R)-3-[[3-(cyclohexylcarbamoyl)-4,5-dimethylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
(1R,2R,3R,4R)-3-[[3-(cyclohexylcarbamoyl)-4,5-dimethylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid has a molecular weight of 430.57 g/mol, XLogP of 4.28, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4R)-3-[[3-(cyclohexylcarbamoyl)-4,5-dimethylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is sourced from PubChem (CID 124717241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).