methyl 5-but-2-ynyl-3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]thiophene-2-carboxylate

C24H32N2O5S — CID 66652068

IUPACmethyl 5-but-2-ynyl-3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]thiophene-2-carboxylate
SMILESCC#CCc1cc(N(CC(=O)N2CCOCC2)C(=O)C2CCC(C)CC2)c(C(=O)OC)s1
InChIInChI=1S/C24H32N2O5S/c1-4-5-6-19-15-20(22(32-19)24(29)30-3)26(16-21(27)25-11-13-31-14-12-25)23(28)18-9-7-17(2)8-10-18/h15,17-18H,6-14,16H2,1-3H3
InChIKeyGBMDWGNEJKUGAG-UHFFFAOYSA-N
MW460.60 g/mol
LogP3.12
Rot. Bonds6

About methyl 5-but-2-ynyl-3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]thiophene-2-carboxylate

methyl 5-but-2-ynyl-3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]thiophene-2-carboxylate (PubChem CID 66652068) has the molecular formula C24H32N2O5S and a molecular weight of 460.60 g/mol. Its IUPAC name is methyl 5-but-2-ynyl-3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-but-2-ynyl-3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]thiophene-2-carboxylate
PubChem CID66652068
Molecular FormulaC24H32N2O5S
Molecular Weight460.60 g/mol
Exact Mass460.20
IUPAC Namemethyl 5-but-2-ynyl-3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]thiophene-2-carboxylate
SMILESCC#CCc1cc(N(CC(=O)N2CCOCC2)C(=O)C2CCC(C)CC2)c(C(=O)OC)s1
InChIInChI=1S/C24H32N2O5S/c1-4-5-6-19-15-20(22(32-19)24(29)30-3)26(16-21(27)25-11-13-31-14-12-25)23(28)18-9-7-17(2)8-10-18/h15,17-18H,6-14,16H2,1-3H3
InChIKeyGBMDWGNEJKUGAG-UHFFFAOYSA-N
XLogP3.12
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-but-2-ynyl-3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]thiophene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]-5-(4-phenoxyphenyl)thiophene-2-carboxylate
CID 66652397
3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]-5-(4-phenoxyphenyl)thiophene-2-carboxylic acid
CID 66652412
chloromethyl 2,2-dimethylpropanoate;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]thiophene-2-carboxylic acid;2,2-dimethylpropanoyloxymethyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]thiophene-2-carboxylate
CID 158895863
4-methylcyclohexane-1-carbonyl chloride;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(2R)-2-methyl-3-morpholin-4-yl-3-oxopropyl]thiophene-2-carboxylate
CID 160527405
methyl 5-(2-cyclopropylethynyl)-3-[5-(4-methylcyclohexyl)-2-(2-morpholin-4-yl-2-oxoethyl)-5-oxopentyl]thiophene-2-carboxylate
CID 123823709
3-[[(2S,3R)-3-methoxy-1-morpholin-4-yl-1-oxobutan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(3-methylbut-1-ynyl)thiophene-2-carboxylic acid
CID 56599216
methyl 5-boranyl-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylate
CID 145493279
methyl 3-[1,3-dihydroxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-methylthiophene-2-carboxylate
CID 143672558
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(oxan-4-yloxy)cyclohexyl]amino]thiophene-2-carboxylate
CID 58114084
methyl 5-ethyl-3-[(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate
CID 123712998
methyl 3-[(1-acetylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate
CID 59752293
5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-3-hydroxy-1-morpholin-4-yl-1-oxopropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 56598286

Frequently Asked Questions

What is the IUPAC name of methyl 5-but-2-ynyl-3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 5-but-2-ynyl-3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]thiophene-2-carboxylate (CID 66652068) is methyl 5-but-2-ynyl-3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-but-2-ynyl-3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-but-2-ynyl-3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]thiophene-2-carboxylate is CC#CCc1cc(N(CC(=O)N2CCOCC2)C(=O)C2CCC(C)CC2)c(C(=O)OC)s1.
What is the InChIKey of methyl 5-but-2-ynyl-3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]thiophene-2-carboxylate?
The InChIKey is GBMDWGNEJKUGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O5S/c1-4-5-6-19-15-20(22(32-19)24(29)30-3)26(16-21(27)25-11-13-31-14-12-25)23(28)18-9-7-17(2)8-10-18/h15,17-18H,6-14,16H2,1-3H3.
What are the key properties of methyl 5-but-2-ynyl-3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]thiophene-2-carboxylate?
methyl 5-but-2-ynyl-3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]thiophene-2-carboxylate has a molecular weight of 460.60 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-but-2-ynyl-3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 66652068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).