3-[(2R)-5-cyclohexyl-2-[(2-methoxyethylamino)methyl]-3-oxomorpholin-4-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid

C25H36N2O5S — CID 56645811

IUPAC3-[(2R)-5-cyclohexyl-2-[(2-methoxyethylamino)methyl]-3-oxomorpholin-4-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
SMILESCOCCNC[C@H]1OCC(C2CCCCC2)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C1=O
InChIInChI=1S/C25H36N2O5S/c1-25(2,3)11-10-18-14-19(22(33-18)24(29)30)27-20(17-8-6-5-7-9-17)16-32-21(23(27)28)15-26-12-13-31-4/h14,17,20-21,26H,5-9,12-13,15-16H2,1-4H3,(H,29,30)/t20?,21-/m1/s1
InChIKeyBWMBXYCFRQVALM-BPGUCPLFSA-N
MW476.64 g/mol
LogP3.76
Rot. Bonds8

About 3-[(2R)-5-cyclohexyl-2-[(2-methoxyethylamino)methyl]-3-oxomorpholin-4-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid

3-[(2R)-5-cyclohexyl-2-[(2-methoxyethylamino)methyl]-3-oxomorpholin-4-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid (PubChem CID 56645811) has the molecular formula C25H36N2O5S and a molecular weight of 476.64 g/mol. Its IUPAC name is 3-[(2R)-5-cyclohexyl-2-[(2-methoxyethylamino)methyl]-3-oxomorpholin-4-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2R)-5-cyclohexyl-2-[(2-methoxyethylamino)methyl]-3-oxomorpholin-4-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
PubChem CID56645811
Molecular FormulaC25H36N2O5S
Molecular Weight476.64 g/mol
Exact Mass476.23
IUPAC Name3-[(2R)-5-cyclohexyl-2-[(2-methoxyethylamino)methyl]-3-oxomorpholin-4-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
SMILESCOCCNC[C@H]1OCC(C2CCCCC2)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C1=O
InChIInChI=1S/C25H36N2O5S/c1-25(2,3)11-10-18-14-19(22(33-18)24(29)30)27-20(17-8-6-5-7-9-17)16-32-21(23(27)28)15-26-12-13-31-4/h14,17,20-21,26H,5-9,12-13,15-16H2,1-4H3,(H,29,30)/t20?,21-/m1/s1
InChIKeyBWMBXYCFRQVALM-BPGUCPLFSA-N
XLogP3.76
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.64
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(2S)-2-cyclohexyl-6-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;methyl 3-[(2S)-2-cyclohexyl-6-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate
CID 157362440
3-[6-cyclohexyl-3-(3-methylbut-1-ynyl)-2-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
CID 123824278
3-[(3S)-3-azido-6-cyclohexyl-2-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
CID 150476811
5-(3,3-dimethylbut-1-ynyl)-3-[[1-(2-methoxyethyl)-2-oxoazepan-3-yl]amino]thiophene-2-carboxylic acid
CID 66655674
methyl 3-[(2S)-2-cyclohexyl-6-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 3-[(6S)-6-cyclohexyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate
CID 158615346
5-cyclohexylmorpholin-3-one;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 3-[(3R)-3-cyclohexyl-5-oxomorpholin-4-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate
CID 161377560
(5R)-5-cyclohexyl-4-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]morpholin-3-one
CID 141318442
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(3S)-1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate
CID 66655992
3-[cyclohexanecarbonyl-[2-(3-methylmorpholin-4-yl)-2-oxoethyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
CID 56598684
5-tert-butyl-3-(2-cyclohexyl-6-oxopiperazin-1-yl)thiophene-2-carboxylic acid
CID 67208735
3-[[4-[[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxy]cyclohexyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
CID 70805153
5-(3,3-dimethylbut-1-ynyl)-3-[[2-(2-methylcycloheptyl)-2-oxoethyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 123816762

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-5-cyclohexyl-2-[(2-methoxyethylamino)methyl]-3-oxomorpholin-4-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[(2R)-5-cyclohexyl-2-[(2-methoxyethylamino)methyl]-3-oxomorpholin-4-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid (CID 56645811) is 3-[(2R)-5-cyclohexyl-2-[(2-methoxyethylamino)methyl]-3-oxomorpholin-4-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2R)-5-cyclohexyl-2-[(2-methoxyethylamino)methyl]-3-oxomorpholin-4-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2R)-5-cyclohexyl-2-[(2-methoxyethylamino)methyl]-3-oxomorpholin-4-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid is COCCNC[C@H]1OCC(C2CCCCC2)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C1=O.
What is the InChIKey of 3-[(2R)-5-cyclohexyl-2-[(2-methoxyethylamino)methyl]-3-oxomorpholin-4-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?
The InChIKey is BWMBXYCFRQVALM-BPGUCPLFSA-N. The full InChI is InChI=1S/C25H36N2O5S/c1-25(2,3)11-10-18-14-19(22(33-18)24(29)30)27-20(17-8-6-5-7-9-17)16-32-21(23(27)28)15-26-12-13-31-4/h14,17,20-21,26H,5-9,12-13,15-16H2,1-4H3,(H,29,30)/t20?,21-/m1/s1.
What are the key properties of 3-[(2R)-5-cyclohexyl-2-[(2-methoxyethylamino)methyl]-3-oxomorpholin-4-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?
3-[(2R)-5-cyclohexyl-2-[(2-methoxyethylamino)methyl]-3-oxomorpholin-4-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid has a molecular weight of 476.64 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-5-cyclohexyl-2-[(2-methoxyethylamino)methyl]-3-oxomorpholin-4-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 56645811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).