ethyl 2-[(2R)-1-(1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbonyl)-3-oxopiperazin-2-yl]acetate

C17H20N4O6S — CID 42590001

IUPACethyl 2-[(2R)-1-(1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbonyl)-3-oxopiperazin-2-yl]acetate
SMILESCCOC(=O)C[C@@H]1C(=O)NCCN1C(=O)c1cc2c(=O)n(C)c(=O)n(C)c2s1
InChIInChI=1S/C17H20N4O6S/c1-4-27-12(22)8-10-13(23)18-5-6-21(10)15(25)11-7-9-14(24)19(2)17(26)20(3)16(9)28-11/h7,10H,4-6,8H2,1-3H3,(H,18,23)/t10-/m1/s1
InChIKeyHYZSDQKJXKNGEB-SNVBAGLBSA-N
MW408.44 g/mol
LogP-0.81
Rot. Bonds4

About ethyl 2-[(2R)-1-(1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbonyl)-3-oxopiperazin-2-yl]acetate

ethyl 2-[(2R)-1-(1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbonyl)-3-oxopiperazin-2-yl]acetate (PubChem CID 42590001) has the molecular formula C17H20N4O6S and a molecular weight of 408.44 g/mol. Its IUPAC name is ethyl 2-[(2R)-1-(1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbonyl)-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2R)-1-(1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbonyl)-3-oxopiperazin-2-yl]acetate
PubChem CID42590001
Molecular FormulaC17H20N4O6S
Molecular Weight408.44 g/mol
Exact Mass408.11
IUPAC Nameethyl 2-[(2R)-1-(1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbonyl)-3-oxopiperazin-2-yl]acetate
SMILESCCOC(=O)C[C@@H]1C(=O)NCCN1C(=O)c1cc2c(=O)n(C)c(=O)n(C)c2s1
InChIInChI=1S/C17H20N4O6S/c1-4-27-12(22)8-10-13(23)18-5-6-21(10)15(25)11-7-9-14(24)19(2)17(26)20(3)16(9)28-11/h7,10H,4-6,8H2,1-3H3,(H,18,23)/t10-/m1/s1
InChIKeyHYZSDQKJXKNGEB-SNVBAGLBSA-N
XLogP-0.81
TPSA119.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 5-0.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[(2R)-1-(1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbonyl)-3-oxopiperazin-2-yl]acetate with MolForge

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Related Compounds

ethyl 2-[1-(2-chloroacetyl)-3-oxopiperazin-2-yl]acetate
CID 18524131
2-[(2S)-1-(4-ethyl-5-methylthiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetic acid
CID 95358156
pentyl 2-[1-(2-methylbenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17073625
ethyl 2-[3-oxo-1-(3-phenylprop-2-enoyl)piperazin-2-yl]acetate
CID 71952358
methyl 2-[(2S)-1-(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetate
CID 124627373
propyl 2-[3-oxo-1-(4-propoxybenzoyl)piperazin-2-yl]acetate
CID 4938477
ethyl 2-[3-oxo-1-(piperidine-3-carbonyl)piperazin-2-yl]acetate
CID 54794436
ethyl (E)-4-[2-(2-decoxy-2-oxoethyl)-3-oxopiperazin-1-yl]-4-oxobut-2-enoate
CID 17093833
ethyl 2-[1-[2-(4-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 4944950
ethyl 2-[(2S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
CID 905610
pentyl 2-(1-heptanoyl-3-oxopiperazin-2-yl)acetate
CID 54789180
ethyl 2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 1479019

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R)-1-(1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbonyl)-3-oxopiperazin-2-yl]acetate?
The IUPAC name of ethyl 2-[(2R)-1-(1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbonyl)-3-oxopiperazin-2-yl]acetate (CID 42590001) is ethyl 2-[(2R)-1-(1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbonyl)-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2R)-1-(1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbonyl)-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2R)-1-(1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbonyl)-3-oxopiperazin-2-yl]acetate is CCOC(=O)C[C@@H]1C(=O)NCCN1C(=O)c1cc2c(=O)n(C)c(=O)n(C)c2s1.
What is the InChIKey of ethyl 2-[(2R)-1-(1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbonyl)-3-oxopiperazin-2-yl]acetate?
The InChIKey is HYZSDQKJXKNGEB-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H20N4O6S/c1-4-27-12(22)8-10-13(23)18-5-6-21(10)15(25)11-7-9-14(24)19(2)17(26)20(3)16(9)28-11/h7,10H,4-6,8H2,1-3H3,(H,18,23)/t10-/m1/s1.
What are the key properties of ethyl 2-[(2R)-1-(1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbonyl)-3-oxopiperazin-2-yl]acetate?
ethyl 2-[(2R)-1-(1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbonyl)-3-oxopiperazin-2-yl]acetate has a molecular weight of 408.44 g/mol, XLogP of -0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R)-1-(1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbonyl)-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 42590001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).