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5-(4,4-Dimethyl-cyclohex-1-enyl)-3-[(trans-4-methoxy-cyclohexyl)-(trans-4-methyl-cyclohexanecarbonyl)amino]-thiophene-2-carboxylic acid methyl ester

HCID 57795506
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Basic information

Standard SMILES
COC(=O)c1sc(C2=CCC(C)(C)CC2)cc1N(C(=O)C1CCC(C)CC1)C1CCC(OC)CC1
InChIKey
JALFHOMWWNHSIZ-UHFFFAOYSA-N
Molecular formula
C29H43NO4S
Average molar mass
501.7 g/mol
Monoisotopic mass
501.29128003

Names & identifiers

Preferred name
5-(4,4-Dimethyl-cyclohex-1-enyl)-3-[(trans-4-methoxy-cyclohexyl)-(trans-4-methyl-cyclohexanecarbonyl)amino]-thiophene-2-carboxylic acid methyl ester
IUPAC
methyl 5-(4,4-dimethylcyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate

Names & synonyms

SCHEMBL2107288SCHEMBL2107583JALFHOMWWNHSIZ-GUJRETQESA-N5-(4,4-dimethyl-cyclohex-1-enyl)-3-[(trans-4-methoxy-cyclohexyl)-(trans-4-methyl-cyclohexanecarbonyl)amino]-thiophene-2-carboxylic acid methyl ester

Database identifiers

PubChem CID
57795506

Properties

Computed structural properties

XLogP
7.1
Topological polar surface area
84.1 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
5
Rotatable bonds
7
Heavy atoms
35
Formal charge
0
Complexity
780

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Related reactions

1 records
New reaction record
HRID 1232733 reaction equation
HRID 1232733As productTraining data from https://doi.org/10.1039/C8SC04228D (5/10)

Compound notes

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