methyl 2-[[2-[1-adamantyl(methyl)amino]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate

C22H32N2O3S — CID 17277679

IUPACmethyl 2-[[2-[1-adamantyl(methyl)amino]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=O)CN(C)C23CC4CC(CC(C4)C2)C3)c1C(=O)OC
InChIInChI=1S/C22H32N2O3S/c1-5-17-13(2)28-20(19(17)21(26)27-4)23-18(25)12-24(3)22-9-14-6-15(10-22)8-16(7-14)11-22/h14-16H,5-12H2,1-4H3,(H,23,25)
InChIKeyADAXGJSVQUCHGB-UHFFFAOYSA-N
MW404.58 g/mol
LogP4.24
Rot. Bonds6

About methyl 2-[[2-[1-adamantyl(methyl)amino]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate

methyl 2-[[2-[1-adamantyl(methyl)amino]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate (PubChem CID 17277679) has the molecular formula C22H32N2O3S and a molecular weight of 404.58 g/mol. Its IUPAC name is methyl 2-[[2-[1-adamantyl(methyl)amino]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[1-adamantyl(methyl)amino]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
PubChem CID17277679
Molecular FormulaC22H32N2O3S
Molecular Weight404.58 g/mol
Exact Mass404.21
IUPAC Namemethyl 2-[[2-[1-adamantyl(methyl)amino]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=O)CN(C)C23CC4CC(CC(C4)C2)C3)c1C(=O)OC
InChIInChI=1S/C22H32N2O3S/c1-5-17-13(2)28-20(19(17)21(26)27-4)23-18(25)12-24(3)22-9-14-6-15(10-22)8-16(7-14)11-22/h14-16H,5-12H2,1-4H3,(H,23,25)
InChIKeyADAXGJSVQUCHGB-UHFFFAOYSA-N
XLogP4.24
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[1-adamantyl(methyl)amino]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[1-adamantyl(methyl)amino]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate (CID 17277679) is methyl 2-[[2-[1-adamantyl(methyl)amino]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[1-adamantyl(methyl)amino]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[1-adamantyl(methyl)amino]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate is CCc1c(C)sc(NC(=O)CN(C)C23CC4CC(CC(C4)C2)C3)c1C(=O)OC.
What is the InChIKey of methyl 2-[[2-[1-adamantyl(methyl)amino]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The InChIKey is ADAXGJSVQUCHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O3S/c1-5-17-13(2)28-20(19(17)21(26)27-4)23-18(25)12-24(3)22-9-14-6-15(10-22)8-16(7-14)11-22/h14-16H,5-12H2,1-4H3,(H,23,25).
What are the key properties of methyl 2-[[2-[1-adamantyl(methyl)amino]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate?
methyl 2-[[2-[1-adamantyl(methyl)amino]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate has a molecular weight of 404.58 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[1-adamantyl(methyl)amino]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 17277679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).