methyl 4-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-methylbenzoate

C15H16N2O3S — CID 115286394

IUPACmethyl 4-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(NC(=O)C(N)c2cccs2)c(C)c1
InChIInChI=1S/C15H16N2O3S/c1-9-8-10(15(19)20-2)5-6-11(9)17-14(18)13(16)12-4-3-7-21-12/h3-8,13H,16H2,1-2H3,(H,17,18)
InChIKeyMTZDSUIVHHDAIR-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.48
Rot. Bonds4

About methyl 4-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-methylbenzoate

methyl 4-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-methylbenzoate (PubChem CID 115286394) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is methyl 4-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-methylbenzoate
PubChem CID115286394
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Namemethyl 4-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(NC(=O)C(N)c2cccs2)c(C)c1
InChIInChI=1S/C15H16N2O3S/c1-9-8-10(15(19)20-2)5-6-11(9)17-14(18)13(16)12-4-3-7-21-12/h3-8,13H,16H2,1-2H3,(H,17,18)
InChIKeyMTZDSUIVHHDAIR-UHFFFAOYSA-N
XLogP2.48
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(2-amino-2-thiophen-2-ylacetyl)amino]-5-methylbenzoate
CID 115286191
methyl 4-[[(2S)-2-aminopentanoyl]amino]-3-methylbenzoate
CID 107568716
2-amino-2-thiophen-2-yl-N-(2,4,6-trimethylphenyl)acetamide
CID 115285827
2-amino-N-(2-fluoro-5-methoxyphenyl)-2-thiophen-2-ylacetamide
CID 115287518
methyl 4-(3-aminopropanoylamino)-3-methylbenzoate
CID 43712706
2-amino-N-(3-chloro-2-methylphenyl)-2-thiophen-2-ylacetamide
CID 115285851
2-amino-N-(2-cyano-3-methylphenyl)-2-thiophen-2-ylacetamide
CID 107805098
methyl 4-[(5-amino-2-methylpentanoyl)amino]-3-methylbenzoate
CID 104684128
2-amino-N-[2-(2-methoxyethyl)phenyl]-2-thiophen-2-ylacetamide
CID 102905627
methyl 4-amino-3-(1-thiophen-2-ylethylamino)benzoate
CID 82785539
2-amino-N-(2-methoxy-5-nitrophenyl)-2-thiophen-2-ylacetamide
CID 115285994
methyl 4-[(2-benzamido-3-methylbutanoyl)amino]-3-methylbenzoate
CID 42941650

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-methylbenzoate?
The IUPAC name of methyl 4-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-methylbenzoate (CID 115286394) is methyl 4-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-methylbenzoate?
The canonical SMILES for methyl 4-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-methylbenzoate is COC(=O)c1ccc(NC(=O)C(N)c2cccs2)c(C)c1.
What is the InChIKey of methyl 4-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-methylbenzoate?
The InChIKey is MTZDSUIVHHDAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-9-8-10(15(19)20-2)5-6-11(9)17-14(18)13(16)12-4-3-7-21-12/h3-8,13H,16H2,1-2H3,(H,17,18).
What are the key properties of methyl 4-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-methylbenzoate?
methyl 4-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-methylbenzoate has a molecular weight of 304.37 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-methylbenzoate is sourced from PubChem (CID 115286394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).