methyl 2-[(3-amino-2,2-dimethylpropanoyl)amino]-4,5-dimethylthiophene-3-carboxylate

C13H20N2O3S — CID 115426626

IUPACmethyl 2-[(3-amino-2,2-dimethylpropanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(C)(C)CN)sc(C)c1C
InChIInChI=1S/C13H20N2O3S/c1-7-8(2)19-10(9(7)11(16)18-5)15-12(17)13(3,4)6-14/h6,14H2,1-5H3,(H,15,17)
InChIKeyNIMLQIMDSMZCNP-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.07
Rot. Bonds4

About methyl 2-[(3-amino-2,2-dimethylpropanoyl)amino]-4,5-dimethylthiophene-3-carboxylate

methyl 2-[(3-amino-2,2-dimethylpropanoyl)amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 115426626) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is methyl 2-[(3-amino-2,2-dimethylpropanoyl)amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3-amino-2,2-dimethylpropanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID115426626
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Namemethyl 2-[(3-amino-2,2-dimethylpropanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(C)(C)CN)sc(C)c1C
InChIInChI=1S/C13H20N2O3S/c1-7-8(2)19-10(9(7)11(16)18-5)15-12(17)13(3,4)6-14/h6,14H2,1-5H3,(H,15,17)
InChIKeyNIMLQIMDSMZCNP-UHFFFAOYSA-N
XLogP2.07
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(2-amino-2-cyclopropylpropanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 61260571
methyl 4,5-dimethyl-2-[[2,2,3,3,4,4,5,5-octafluoro-6-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-6-oxohexanoyl]amino]thiophene-3-carboxylate
CID 4155191
methyl 2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 43981331
methyl 2-(7-aminoheptanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 61260025
methyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 108808755
methyl 4,5-dimethyl-2-(3-methylbut-2-enoylamino)thiophene-3-carboxylate
CID 113220579
methyl 2-[(3-methoxy-2-methyl-3-oxopropyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 82316826
methyl 2-[[2-(2-methoxyacetyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 8018665
2-hydroxy-3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoylamino]-2-methylpropanoic acid
CID 122078608
methyl 5-[[2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carbonyl]oxymethyl]furan-2-carboxylate
CID 32933113
methyl 2-[3-[3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-3-oxopropyl]sulfanylpropanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 4244442
methyl 2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 66376322

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-amino-2,2-dimethylpropanoyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[(3-amino-2,2-dimethylpropanoyl)amino]-4,5-dimethylthiophene-3-carboxylate (CID 115426626) is methyl 2-[(3-amino-2,2-dimethylpropanoyl)amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(3-amino-2,2-dimethylpropanoyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(3-amino-2,2-dimethylpropanoyl)amino]-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)C(C)(C)CN)sc(C)c1C.
What is the InChIKey of methyl 2-[(3-amino-2,2-dimethylpropanoyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is NIMLQIMDSMZCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-7-8(2)19-10(9(7)11(16)18-5)15-12(17)13(3,4)6-14/h6,14H2,1-5H3,(H,15,17).
What are the key properties of methyl 2-[(3-amino-2,2-dimethylpropanoyl)amino]-4,5-dimethylthiophene-3-carboxylate?
methyl 2-[(3-amino-2,2-dimethylpropanoyl)amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 284.38 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-amino-2,2-dimethylpropanoyl)amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 115426626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).