methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(3-methoxy-1-morpholin-4-yl-1-oxopropan-2-yl)amino]thiophene-2-carboxylate

C20H28N2O5S — CID 66655476

IUPACmethyl 5-(3,3-dimethylbut-1-ynyl)-3-[(3-methoxy-1-morpholin-4-yl-1-oxopropan-2-yl)amino]thiophene-2-carboxylate
SMILESCOCC(Nc1cc(C#CC(C)(C)C)sc1C(=O)OC)C(=O)N1CCOCC1
InChIInChI=1S/C20H28N2O5S/c1-20(2,3)7-6-14-12-15(17(28-14)19(24)26-5)21-16(13-25-4)18(23)22-8-10-27-11-9-22/h12,16,21H,8-11,13H2,1-5H3
InChIKeySGTBUOQYADHZEB-UHFFFAOYSA-N
MW408.52 g/mol
LogP2.22
Rot. Bonds6

About methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(3-methoxy-1-morpholin-4-yl-1-oxopropan-2-yl)amino]thiophene-2-carboxylate

methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(3-methoxy-1-morpholin-4-yl-1-oxopropan-2-yl)amino]thiophene-2-carboxylate (PubChem CID 66655476) has the molecular formula C20H28N2O5S and a molecular weight of 408.52 g/mol. Its IUPAC name is methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(3-methoxy-1-morpholin-4-yl-1-oxopropan-2-yl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3,3-dimethylbut-1-ynyl)-3-[(3-methoxy-1-morpholin-4-yl-1-oxopropan-2-yl)amino]thiophene-2-carboxylate
PubChem CID66655476
Molecular FormulaC20H28N2O5S
Molecular Weight408.52 g/mol
Exact Mass408.17
IUPAC Namemethyl 5-(3,3-dimethylbut-1-ynyl)-3-[(3-methoxy-1-morpholin-4-yl-1-oxopropan-2-yl)amino]thiophene-2-carboxylate
SMILESCOCC(Nc1cc(C#CC(C)(C)C)sc1C(=O)OC)C(=O)N1CCOCC1
InChIInChI=1S/C20H28N2O5S/c1-20(2,3)7-6-14-12-15(17(28-14)19(24)26-5)21-16(13-25-4)18(23)22-8-10-27-11-9-22/h12,16,21H,8-11,13H2,1-5H3
InChIKeySGTBUOQYADHZEB-UHFFFAOYSA-N
XLogP2.22
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(3-methoxy-1-morpholin-4-yl-1-oxopropan-2-yl)amino]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

methyl 3-[[1-(dimethylamino)-3-methoxy-1-oxopropan-2-yl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate
CID 66654810
3-methoxy-2-[[2-methoxycarbonyl-5-(3-methylbut-1-ynyl)thiophen-3-yl]amino]propanoic acid
CID 66654999
2-amino-1-morpholin-4-ylethanone;methane;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-(3-morpholin-4-yl-3-oxopropyl)thiophene-2-carboxylate;hydrochloride
CID 158721266
methyl 5-(3,3-dimethylbut-1-ynyl)-3-formamidothiophene-2-carboxylate
CID 123523239
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-(3,3-dimethylbut-1-ynyl)-3-[2-[ethoxy(methyl)phosphoryl]ethylamino]thiophene-2-carboxylate
CID 67034337
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
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(3S)-1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate
CID 66655992
methyl 5-(2-cyclopropylethynyl)-3-[5-(4-methylcyclohexyl)-2-(2-morpholin-4-yl-2-oxoethyl)-5-oxopentyl]thiophene-2-carboxylate
CID 123823709
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-propanoylamino]thiophene-2-carboxylate
CID 71101133
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(oxan-4-yloxy)cyclohexyl]amino]thiophene-2-carboxylate
CID 58114084
1-(3-methoxy-1-morpholin-4-yl-1-oxopropan-2-yl)-3-(2-methyl-4-phenoxyphenyl)urea
CID 146147610

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(3-methoxy-1-morpholin-4-yl-1-oxopropan-2-yl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(3-methoxy-1-morpholin-4-yl-1-oxopropan-2-yl)amino]thiophene-2-carboxylate (CID 66655476) is methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(3-methoxy-1-morpholin-4-yl-1-oxopropan-2-yl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(3-methoxy-1-morpholin-4-yl-1-oxopropan-2-yl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(3-methoxy-1-morpholin-4-yl-1-oxopropan-2-yl)amino]thiophene-2-carboxylate is COCC(Nc1cc(C#CC(C)(C)C)sc1C(=O)OC)C(=O)N1CCOCC1.
What is the InChIKey of methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(3-methoxy-1-morpholin-4-yl-1-oxopropan-2-yl)amino]thiophene-2-carboxylate?
The InChIKey is SGTBUOQYADHZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5S/c1-20(2,3)7-6-14-12-15(17(28-14)19(24)26-5)21-16(13-25-4)18(23)22-8-10-27-11-9-22/h12,16,21H,8-11,13H2,1-5H3.
What are the key properties of methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(3-methoxy-1-morpholin-4-yl-1-oxopropan-2-yl)amino]thiophene-2-carboxylate?
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(3-methoxy-1-morpholin-4-yl-1-oxopropan-2-yl)amino]thiophene-2-carboxylate has a molecular weight of 408.52 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(3-methoxy-1-morpholin-4-yl-1-oxopropan-2-yl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 66655476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).