[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] thiophene-2-carboxylate

C17H24O4S — CID 2382381

IUPAC[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] thiophene-2-carboxylate
SMILESCC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)COC(=O)c1cccs1
InChIInChI=1S/C17H24O4S/c1-11(2)13-7-6-12(3)9-14(13)21-16(18)10-20-17(19)15-5-4-8-22-15/h4-5,8,11-14H,6-7,9-10H2,1-3H3/t12-,13+,14+/m0/s1
InChIKeyIABIYTOOSMENMY-BFHYXJOUSA-N
MW324.44 g/mol
LogP3.91
Rot. Bonds5

About [2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] thiophene-2-carboxylate

[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] thiophene-2-carboxylate (PubChem CID 2382381) has the molecular formula C17H24O4S and a molecular weight of 324.44 g/mol. Its IUPAC name is [2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] thiophene-2-carboxylate
PubChem CID2382381
Molecular FormulaC17H24O4S
Molecular Weight324.44 g/mol
Exact Mass324.14
IUPAC Name[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] thiophene-2-carboxylate
SMILESCC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)COC(=O)c1cccs1
InChIInChI=1S/C17H24O4S/c1-11(2)13-7-6-12(3)9-14(13)21-16(18)10-20-17(19)15-5-4-8-22-15/h4-5,8,11-14H,6-7,9-10H2,1-3H3/t12-,13+,14+/m0/s1
InChIKeyIABIYTOOSMENMY-BFHYXJOUSA-N
XLogP3.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] thiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7440168
[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 7040815
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 3519179
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 4-iodobenzoate
CID 4017621
[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-methylbenzoate
CID 7437824
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 3-iodobenzoate
CID 23851641
[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2,4-dimethylbenzoate
CID 2358274
[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-acetamidobenzoate
CID 25402370
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] quinoline-2-carboxylate
CID 3672460
[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 25421262
[2-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 25398534
[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
CID 25387671

Frequently Asked Questions

What is the IUPAC name of [2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] thiophene-2-carboxylate?
The IUPAC name of [2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] thiophene-2-carboxylate (CID 2382381) is [2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] thiophene-2-carboxylate?
The canonical SMILES for [2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] thiophene-2-carboxylate is CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)COC(=O)c1cccs1.
What is the InChIKey of [2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] thiophene-2-carboxylate?
The InChIKey is IABIYTOOSMENMY-BFHYXJOUSA-N. The full InChI is InChI=1S/C17H24O4S/c1-11(2)13-7-6-12(3)9-14(13)21-16(18)10-20-17(19)15-5-4-8-22-15/h4-5,8,11-14H,6-7,9-10H2,1-3H3/t12-,13+,14+/m0/s1.
What are the key properties of [2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] thiophene-2-carboxylate?
[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] thiophene-2-carboxylate has a molecular weight of 324.44 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] thiophene-2-carboxylate is sourced from PubChem (CID 2382381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).