methyl 3-[[2-(3-oxopiperazin-2-yl)acetyl]amino]thiophene-2-carboxylate

C12H15N3O4S — CID 2809627

IUPACmethyl 3-[[2-(3-oxopiperazin-2-yl)acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CC1NCCNC1=O
InChIInChI=1S/C12H15N3O4S/c1-19-12(18)10-7(2-5-20-10)15-9(16)6-8-11(17)14-4-3-13-8/h2,5,8,13H,3-4,6H2,1H3,(H,14,17)(H,15,16)
InChIKeyQBCHHMCZILQLBO-UHFFFAOYSA-N
MW297.34 g/mol
LogP-0.05
Rot. Bonds4

About methyl 3-[[2-(3-oxopiperazin-2-yl)acetyl]amino]thiophene-2-carboxylate

methyl 3-[[2-(3-oxopiperazin-2-yl)acetyl]amino]thiophene-2-carboxylate (PubChem CID 2809627) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is methyl 3-[[2-(3-oxopiperazin-2-yl)acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(3-oxopiperazin-2-yl)acetyl]amino]thiophene-2-carboxylate
PubChem CID2809627
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Namemethyl 3-[[2-(3-oxopiperazin-2-yl)acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CC1NCCNC1=O
InChIInChI=1S/C12H15N3O4S/c1-19-12(18)10-7(2-5-20-10)15-9(16)6-8-11(17)14-4-3-13-8/h2,5,8,13H,3-4,6H2,1H3,(H,14,17)(H,15,16)
InChIKeyQBCHHMCZILQLBO-UHFFFAOYSA-N
XLogP-0.05
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(3-oxopiperazin-2-yl)acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-(3-oxopiperazin-2-yl)acetyl]amino]thiophene-2-carboxylate (CID 2809627) is methyl 3-[[2-(3-oxopiperazin-2-yl)acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(3-oxopiperazin-2-yl)acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(3-oxopiperazin-2-yl)acetyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)CC1NCCNC1=O.
What is the InChIKey of methyl 3-[[2-(3-oxopiperazin-2-yl)acetyl]amino]thiophene-2-carboxylate?
The InChIKey is QBCHHMCZILQLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-19-12(18)10-7(2-5-20-10)15-9(16)6-8-11(17)14-4-3-13-8/h2,5,8,13H,3-4,6H2,1H3,(H,14,17)(H,15,16).
What are the key properties of methyl 3-[[2-(3-oxopiperazin-2-yl)acetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-(3-oxopiperazin-2-yl)acetyl]amino]thiophene-2-carboxylate has a molecular weight of 297.34 g/mol, XLogP of -0.05, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(3-oxopiperazin-2-yl)acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 2809627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).