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

C18H26N2O4S — CID 66654810

IUPACmethyl 3-[[1-(dimethylamino)-3-methoxy-1-oxopropan-2-yl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate
SMILESCOCC(Nc1cc(C#CC(C)(C)C)sc1C(=O)OC)C(=O)N(C)C
InChIInChI=1S/C18H26N2O4S/c1-18(2,3)9-8-12-10-13(15(25-12)17(22)24-7)19-14(11-23-6)16(21)20(4)5/h10,14,19H,11H2,1-7H3
InChIKeyJFKQTHCPHXRRQL-UHFFFAOYSA-N
MW366.48 g/mol
LogP2.45
Rot. Bonds6

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

methyl 3-[[1-(dimethylamino)-3-methoxy-1-oxopropan-2-yl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate (PubChem CID 66654810) has the molecular formula C18H26N2O4S and a molecular weight of 366.48 g/mol. Its IUPAC name is methyl 3-[[1-(dimethylamino)-3-methoxy-1-oxopropan-2-yl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[1-(dimethylamino)-3-methoxy-1-oxopropan-2-yl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate
PubChem CID66654810
Molecular FormulaC18H26N2O4S
Molecular Weight366.48 g/mol
Exact Mass366.16
IUPAC Namemethyl 3-[[1-(dimethylamino)-3-methoxy-1-oxopropan-2-yl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate
SMILESCOCC(Nc1cc(C#CC(C)(C)C)sc1C(=O)OC)C(=O)N(C)C
InChIInChI=1S/C18H26N2O4S/c1-18(2,3)9-8-12-10-13(15(25-12)17(22)24-7)19-14(11-23-6)16(21)20(4)5/h10,14,19H,11H2,1-7H3
InChIKeyJFKQTHCPHXRRQL-UHFFFAOYSA-N
XLogP2.45
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[[1-(dimethylamino)-3-methoxy-1-oxopropan-2-yl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate with MolForge

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Related Compounds

methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(3-methoxy-1-morpholin-4-yl-1-oxopropan-2-yl)amino]thiophene-2-carboxylate
CID 66655476
3-methoxy-2-[[2-methoxycarbonyl-5-(3-methylbut-1-ynyl)thiophen-3-yl]amino]propanoic acid
CID 66654999
methyl 5-(3,3-dimethylbut-1-ynyl)-3-formamidothiophene-2-carboxylate
CID 123523239
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[2-[ethoxy(methyl)phosphoryl]ethylamino]thiophene-2-carboxylate
CID 67034337
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-propanoylamino]thiophene-2-carboxylate
CID 71101133
methyl 3-bromo-5-(3-methoxy-3-methylbut-1-ynyl)thiophene-2-carboxylate
CID 66655000
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-(3,3-dimethylbut-1-ynyl)-3-[[4-methyl-4-[[(3S)-oxolan-3-yl]oxymethyl]cyclohexyl]amino]thiophene-2-carboxylate
CID 58360458
5-(3,3-dimethylbut-1-ynyl)-3-[[1-(2-methoxyethyl)-2-oxoazepan-3-yl]amino]thiophene-2-carboxylic acid
CID 66655674
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(4-methylcyclohexanecarbonyl)oxybutan-2-yl]amino]thiophene-2-carboxylate
CID 66849562
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-(4-methylcyclohexanecarbonyl)oxybutan-2-yl]amino]thiophene-2-carboxylate
CID 58113868
3-[[(1S)-1-carboxypropyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-1-methoxy-1-oxobutan-2-yl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-2-oxopentan-3-yl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]thiophene-2-carboxylate
CID 161363587

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(dimethylamino)-3-methoxy-1-oxopropan-2-yl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[1-(dimethylamino)-3-methoxy-1-oxopropan-2-yl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate (CID 66654810) is methyl 3-[[1-(dimethylamino)-3-methoxy-1-oxopropan-2-yl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[1-(dimethylamino)-3-methoxy-1-oxopropan-2-yl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[1-(dimethylamino)-3-methoxy-1-oxopropan-2-yl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate is COCC(Nc1cc(C#CC(C)(C)C)sc1C(=O)OC)C(=O)N(C)C.
What is the InChIKey of methyl 3-[[1-(dimethylamino)-3-methoxy-1-oxopropan-2-yl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate?
The InChIKey is JFKQTHCPHXRRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4S/c1-18(2,3)9-8-12-10-13(15(25-12)17(22)24-7)19-14(11-23-6)16(21)20(4)5/h10,14,19H,11H2,1-7H3.
What are the key properties of methyl 3-[[1-(dimethylamino)-3-methoxy-1-oxopropan-2-yl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate?
methyl 3-[[1-(dimethylamino)-3-methoxy-1-oxopropan-2-yl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate has a molecular weight of 366.48 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(dimethylamino)-3-methoxy-1-oxopropan-2-yl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate is sourced from PubChem (CID 66654810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).