methyl 5-tert-butyl-3-[(4-methoxy-4-oxobutanoyl)amino]thiophene-2-carboxylate

C15H21NO5S — CID 12969261

IUPACmethyl 5-tert-butyl-3-[(4-methoxy-4-oxobutanoyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)CCC(=O)Nc1cc(C(C)(C)C)sc1C(=O)OC
InChIInChI=1S/C15H21NO5S/c1-15(2,3)10-8-9(13(22-10)14(19)21-5)16-11(17)6-7-12(18)20-4/h8H,6-7H2,1-5H3,(H,16,17)
InChIKeyFDEYNRIDLRTSSF-UHFFFAOYSA-N
MW327.40 g/mol
LogP2.72
Rot. Bonds5

About methyl 5-tert-butyl-3-[(4-methoxy-4-oxobutanoyl)amino]thiophene-2-carboxylate

methyl 5-tert-butyl-3-[(4-methoxy-4-oxobutanoyl)amino]thiophene-2-carboxylate (PubChem CID 12969261) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is methyl 5-tert-butyl-3-[(4-methoxy-4-oxobutanoyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-tert-butyl-3-[(4-methoxy-4-oxobutanoyl)amino]thiophene-2-carboxylate
PubChem CID12969261
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC Namemethyl 5-tert-butyl-3-[(4-methoxy-4-oxobutanoyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)CCC(=O)Nc1cc(C(C)(C)C)sc1C(=O)OC
InChIInChI=1S/C15H21NO5S/c1-15(2,3)10-8-9(13(22-10)14(19)21-5)16-11(17)6-7-12(18)20-4/h8H,6-7H2,1-5H3,(H,16,17)
InChIKeyFDEYNRIDLRTSSF-UHFFFAOYSA-N
XLogP2.72
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-tert-butyl-3-[(2,2,2-trichloroacetyl)amino]thiophene-2-carboxylate
CID 2807747
methyl 4-(5-tert-butyl-2-methoxyanilino)-4-oxobutanoate
CID 110776706
methyl 3-(2-bromoethyl)-5-tert-butylthiophene-2-carboxylate
CID 174697403
methyl 3-[(4-acetamidophenyl)sulfonylamino]-5-tert-butylthiophene-2-carboxylate
CID 3679697
methyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 108808756
propyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate
CID 10156282
methyl 4-(2,4-dichloroanilino)-4-oxobutanoate
CID 823383
methyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 108808755
methyl 5-tert-butyl-3-[[4-(1,2,4-triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylate
CID 66613192
methyl 5-tert-butyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]thiophene-2-carboxylate
CID 4994942
methyl 3-(3-bromopropanoylamino)thiophene-2-carboxylate
CID 69190095
methyl 4-(2-amino-4-chloroanilino)-4-oxobutanoate
CID 175254190

Frequently Asked Questions

What is the IUPAC name of methyl 5-tert-butyl-3-[(4-methoxy-4-oxobutanoyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 5-tert-butyl-3-[(4-methoxy-4-oxobutanoyl)amino]thiophene-2-carboxylate (CID 12969261) is methyl 5-tert-butyl-3-[(4-methoxy-4-oxobutanoyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-tert-butyl-3-[(4-methoxy-4-oxobutanoyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-tert-butyl-3-[(4-methoxy-4-oxobutanoyl)amino]thiophene-2-carboxylate is COC(=O)CCC(=O)Nc1cc(C(C)(C)C)sc1C(=O)OC.
What is the InChIKey of methyl 5-tert-butyl-3-[(4-methoxy-4-oxobutanoyl)amino]thiophene-2-carboxylate?
The InChIKey is FDEYNRIDLRTSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5S/c1-15(2,3)10-8-9(13(22-10)14(19)21-5)16-11(17)6-7-12(18)20-4/h8H,6-7H2,1-5H3,(H,16,17).
What are the key properties of methyl 5-tert-butyl-3-[(4-methoxy-4-oxobutanoyl)amino]thiophene-2-carboxylate?
methyl 5-tert-butyl-3-[(4-methoxy-4-oxobutanoyl)amino]thiophene-2-carboxylate has a molecular weight of 327.40 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-tert-butyl-3-[(4-methoxy-4-oxobutanoyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 12969261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).