methyl 5-ethyl-2-[[2-[(2R)-3-oxopiperazin-2-yl]acetyl]amino]thiophene-3-carboxylate

C14H19N3O4S — CID 701105

IUPACmethyl 5-ethyl-2-[[2-[(2R)-3-oxopiperazin-2-yl]acetyl]amino]thiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=O)C[C@H]2NCCNC2=O)s1
InChIInChI=1S/C14H19N3O4S/c1-3-8-6-9(14(20)21-2)13(22-8)17-11(18)7-10-12(19)16-5-4-15-10/h6,10,15H,3-5,7H2,1-2H3,(H,16,19)(H,17,18)/t10-/m1/s1
InChIKeyFSAFRCNYUVBZLK-SNVBAGLBSA-N
MW325.39 g/mol
LogP0.51
Rot. Bonds5

About methyl 5-ethyl-2-[[2-[(2R)-3-oxopiperazin-2-yl]acetyl]amino]thiophene-3-carboxylate

methyl 5-ethyl-2-[[2-[(2R)-3-oxopiperazin-2-yl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 701105) has the molecular formula C14H19N3O4S and a molecular weight of 325.39 g/mol. Its IUPAC name is methyl 5-ethyl-2-[[2-[(2R)-3-oxopiperazin-2-yl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-ethyl-2-[[2-[(2R)-3-oxopiperazin-2-yl]acetyl]amino]thiophene-3-carboxylate
PubChem CID701105
Molecular FormulaC14H19N3O4S
Molecular Weight325.39 g/mol
Exact Mass325.11
IUPAC Namemethyl 5-ethyl-2-[[2-[(2R)-3-oxopiperazin-2-yl]acetyl]amino]thiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=O)C[C@H]2NCCNC2=O)s1
InChIInChI=1S/C14H19N3O4S/c1-3-8-6-9(14(20)21-2)13(22-8)17-11(18)7-10-12(19)16-5-4-15-10/h6,10,15H,3-5,7H2,1-2H3,(H,16,19)(H,17,18)/t10-/m1/s1
InChIKeyFSAFRCNYUVBZLK-SNVBAGLBSA-N
XLogP0.51
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-ethyl-2-[[2-[(2R)-3-oxopiperazin-2-yl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-ethyl-2-[[2-[(2R)-3-oxopiperazin-2-yl]acetyl]amino]thiophene-3-carboxylate (CID 701105) is methyl 5-ethyl-2-[[2-[(2R)-3-oxopiperazin-2-yl]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-ethyl-2-[[2-[(2R)-3-oxopiperazin-2-yl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-ethyl-2-[[2-[(2R)-3-oxopiperazin-2-yl]acetyl]amino]thiophene-3-carboxylate is CCc1cc(C(=O)OC)c(NC(=O)C[C@H]2NCCNC2=O)s1.
What is the InChIKey of methyl 5-ethyl-2-[[2-[(2R)-3-oxopiperazin-2-yl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is FSAFRCNYUVBZLK-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H19N3O4S/c1-3-8-6-9(14(20)21-2)13(22-8)17-11(18)7-10-12(19)16-5-4-15-10/h6,10,15H,3-5,7H2,1-2H3,(H,16,19)(H,17,18)/t10-/m1/s1.
What are the key properties of methyl 5-ethyl-2-[[2-[(2R)-3-oxopiperazin-2-yl]acetyl]amino]thiophene-3-carboxylate?
methyl 5-ethyl-2-[[2-[(2R)-3-oxopiperazin-2-yl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 325.39 g/mol, XLogP of 0.51, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethyl-2-[[2-[(2R)-3-oxopiperazin-2-yl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 701105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).