methyl 2-[[2-[(2R)-2-(2-methoxy-2-oxoethyl)-3-oxopiperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

C17H23N3O6S — CID 8561764

IUPACmethyl 2-[[2-[(2R)-2-(2-methoxy-2-oxoethyl)-3-oxopiperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)C[C@@H]1C(=O)NCCN1CC(=O)Nc1sc(C)c(C)c1C(=O)OC
InChIInChI=1S/C17H23N3O6S/c1-9-10(2)27-16(14(9)17(24)26-4)19-12(21)8-20-6-5-18-15(23)11(20)7-13(22)25-3/h11H,5-8H2,1-4H3,(H,18,23)(H,19,21)/t11-/m1/s1
InChIKeyPDAPFFHZXDQBTE-LLVKDONJSA-N
MW397.45 g/mol
LogP0.45
Rot. Bonds6

About methyl 2-[[2-[(2R)-2-(2-methoxy-2-oxoethyl)-3-oxopiperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

methyl 2-[[2-[(2R)-2-(2-methoxy-2-oxoethyl)-3-oxopiperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 8561764) has the molecular formula C17H23N3O6S and a molecular weight of 397.45 g/mol. Its IUPAC name is methyl 2-[[2-[(2R)-2-(2-methoxy-2-oxoethyl)-3-oxopiperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[(2R)-2-(2-methoxy-2-oxoethyl)-3-oxopiperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID8561764
Molecular FormulaC17H23N3O6S
Molecular Weight397.45 g/mol
Exact Mass397.13
IUPAC Namemethyl 2-[[2-[(2R)-2-(2-methoxy-2-oxoethyl)-3-oxopiperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)C[C@@H]1C(=O)NCCN1CC(=O)Nc1sc(C)c(C)c1C(=O)OC
InChIInChI=1S/C17H23N3O6S/c1-9-10(2)27-16(14(9)17(24)26-4)19-12(21)8-20-6-5-18-15(23)11(20)7-13(22)25-3/h11H,5-8H2,1-4H3,(H,18,23)(H,19,21)/t11-/m1/s1
InChIKeyPDAPFFHZXDQBTE-LLVKDONJSA-N
XLogP0.45
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[2-[(2R)-2-(2-methoxy-2-oxoethyl)-3-oxopiperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[1-[2-(3-iodoanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 46820582
methyl 2-[(2S)-1-[2-(2-ethoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 8560991
methyl 2-[3-oxo-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperazin-2-yl]acetate
CID 47010478
methyl 2-[[2-(azocan-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2655336
methyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 108808755
methyl 2-[(2R)-1-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 8562313
methyl 4-[[2-[2-[2-(2-methylpropoxy)-2-oxoethyl]-3-oxopiperazin-1-yl]acetyl]amino]benzoate
CID 54822665
methyl 2-[[2-(2,6-dimethylmorpholin-4-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 6465207
methyl 4,5-dimethyl-2-[[2-(2,4,5-trioxo-3-propylimidazolidin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 8626312
methyl 2-[1-[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 24574910
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-[4-(4-chlorobenzoyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 55552889

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(2R)-2-(2-methoxy-2-oxoethyl)-3-oxopiperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[(2R)-2-(2-methoxy-2-oxoethyl)-3-oxopiperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 8561764) is methyl 2-[[2-[(2R)-2-(2-methoxy-2-oxoethyl)-3-oxopiperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[(2R)-2-(2-methoxy-2-oxoethyl)-3-oxopiperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[(2R)-2-(2-methoxy-2-oxoethyl)-3-oxopiperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is COC(=O)C[C@@H]1C(=O)NCCN1CC(=O)Nc1sc(C)c(C)c1C(=O)OC.
What is the InChIKey of methyl 2-[[2-[(2R)-2-(2-methoxy-2-oxoethyl)-3-oxopiperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is PDAPFFHZXDQBTE-LLVKDONJSA-N. The full InChI is InChI=1S/C17H23N3O6S/c1-9-10(2)27-16(14(9)17(24)26-4)19-12(21)8-20-6-5-18-15(23)11(20)7-13(22)25-3/h11H,5-8H2,1-4H3,(H,18,23)(H,19,21)/t11-/m1/s1.
What are the key properties of methyl 2-[[2-[(2R)-2-(2-methoxy-2-oxoethyl)-3-oxopiperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
methyl 2-[[2-[(2R)-2-(2-methoxy-2-oxoethyl)-3-oxopiperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 397.45 g/mol, XLogP of 0.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(2R)-2-(2-methoxy-2-oxoethyl)-3-oxopiperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 8561764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).