methyl 3-[(6-amino-4,4-dimethylhexanoyl)amino]-4-methylthiophene-2-carboxylate

C15H24N2O3S — CID 114915667

IUPACmethyl 3-[(6-amino-4,4-dimethylhexanoyl)amino]-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1NC(=O)CCC(C)(C)CCN
InChIInChI=1S/C15H24N2O3S/c1-10-9-21-13(14(19)20-4)12(10)17-11(18)5-6-15(2,3)7-8-16/h9H,5-8,16H2,1-4H3,(H,17,18)
InChIKeyJZPIWQOWULBPRL-UHFFFAOYSA-N
MW312.44 g/mol
LogP2.94
Rot. Bonds7

About methyl 3-[(6-amino-4,4-dimethylhexanoyl)amino]-4-methylthiophene-2-carboxylate

methyl 3-[(6-amino-4,4-dimethylhexanoyl)amino]-4-methylthiophene-2-carboxylate (PubChem CID 114915667) has the molecular formula C15H24N2O3S and a molecular weight of 312.44 g/mol. Its IUPAC name is methyl 3-[(6-amino-4,4-dimethylhexanoyl)amino]-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(6-amino-4,4-dimethylhexanoyl)amino]-4-methylthiophene-2-carboxylate
PubChem CID114915667
Molecular FormulaC15H24N2O3S
Molecular Weight312.44 g/mol
Exact Mass312.15
IUPAC Namemethyl 3-[(6-amino-4,4-dimethylhexanoyl)amino]-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1NC(=O)CCC(C)(C)CCN
InChIInChI=1S/C15H24N2O3S/c1-10-9-21-13(14(19)20-4)12(10)17-11(18)5-6-15(2,3)7-8-16/h9H,5-8,16H2,1-4H3,(H,17,18)
InChIKeyJZPIWQOWULBPRL-UHFFFAOYSA-N
XLogP2.94
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(6-amino-4,4-dimethylhexanoyl)amino]-4-methylthiophene-2-carboxylate with MolForge

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Related Compounds

5-[(2-methoxycarbonyl-4-methylthiophen-3-yl)amino]-5-oxopentanoic acid
CID 114915310
methyl 3-[[2-(4-aminophenyl)acetyl]amino]-4-methylthiophene-2-carboxylate
CID 114914504
methyl 4-methyl-3-[(2,2,2-trichloroacetyl)amino]thiophene-2-carboxylate
CID 2807911
6-amino-4,4-dimethyl-N-(2,4,6-tribromophenyl)hexanamide
CID 65292805
methyl 4-methyl-3-[[2-[1-(2-oxopropyl)piperidin-1-ium-1-yl]acetyl]amino]thiophene-2-carboxylate
CID 177002256
methyl 3-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylthiophene-2-carboxylate
CID 104983078
methyl 3-[(2-cyclopent-2-en-1-ylacetyl)amino]-4-methylthiophene-2-carboxylate
CID 114916266
methyl 3-[(3-amino-4-fluorobenzoyl)amino]-4-methylthiophene-2-carboxylate
CID 114914534
methyl 4-methyl-3-(2H-triazole-4-carbonylamino)thiophene-2-carboxylate
CID 114916114
N-[[2-(1,1-difluoroethyl)phenyl]methyl]propanamide;ethane;methyl 4-methyl-3-(propanoylamino)thiophene-2-carboxylate
CID 177002323
methyl 3-[(4-chlorophenyl)carbamoylamino]-4-methylthiophene-2-carboxylate
CID 56763731
6-amino-N-(4-tert-butyl-1,3-thiazol-2-yl)-4,4-dimethylhexanamide
CID 65292225

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6-amino-4,4-dimethylhexanoyl)amino]-4-methylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[(6-amino-4,4-dimethylhexanoyl)amino]-4-methylthiophene-2-carboxylate (CID 114915667) is methyl 3-[(6-amino-4,4-dimethylhexanoyl)amino]-4-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(6-amino-4,4-dimethylhexanoyl)amino]-4-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(6-amino-4,4-dimethylhexanoyl)amino]-4-methylthiophene-2-carboxylate is COC(=O)c1scc(C)c1NC(=O)CCC(C)(C)CCN.
What is the InChIKey of methyl 3-[(6-amino-4,4-dimethylhexanoyl)amino]-4-methylthiophene-2-carboxylate?
The InChIKey is JZPIWQOWULBPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3S/c1-10-9-21-13(14(19)20-4)12(10)17-11(18)5-6-15(2,3)7-8-16/h9H,5-8,16H2,1-4H3,(H,17,18).
What are the key properties of methyl 3-[(6-amino-4,4-dimethylhexanoyl)amino]-4-methylthiophene-2-carboxylate?
methyl 3-[(6-amino-4,4-dimethylhexanoyl)amino]-4-methylthiophene-2-carboxylate has a molecular weight of 312.44 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6-amino-4,4-dimethylhexanoyl)amino]-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 114915667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).