methyl 4-methyl-3-[[2-(3-oxopiperazin-2-yl)acetyl]amino]thiophene-2-carboxylate

C13H17N3O4S — CID 2810302

IUPACmethyl 4-methyl-3-[[2-(3-oxopiperazin-2-yl)acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1NC(=O)CC1NCCNC1=O
InChIInChI=1S/C13H17N3O4S/c1-7-6-21-11(13(19)20-2)10(7)16-9(17)5-8-12(18)15-4-3-14-8/h6,8,14H,3-5H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyFYFFNZRQWCRDPD-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.26
Rot. Bonds4

About methyl 4-methyl-3-[[2-(3-oxopiperazin-2-yl)acetyl]amino]thiophene-2-carboxylate

methyl 4-methyl-3-[[2-(3-oxopiperazin-2-yl)acetyl]amino]thiophene-2-carboxylate (PubChem CID 2810302) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is methyl 4-methyl-3-[[2-(3-oxopiperazin-2-yl)acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[[2-(3-oxopiperazin-2-yl)acetyl]amino]thiophene-2-carboxylate
PubChem CID2810302
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Namemethyl 4-methyl-3-[[2-(3-oxopiperazin-2-yl)acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1NC(=O)CC1NCCNC1=O
InChIInChI=1S/C13H17N3O4S/c1-7-6-21-11(13(19)20-2)10(7)16-9(17)5-8-12(18)15-4-3-14-8/h6,8,14H,3-5H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyFYFFNZRQWCRDPD-UHFFFAOYSA-N
XLogP0.26
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[[2-(3-oxopiperazin-2-yl)acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 4-methyl-3-[[2-(3-oxopiperazin-2-yl)acetyl]amino]thiophene-2-carboxylate (CID 2810302) is methyl 4-methyl-3-[[2-(3-oxopiperazin-2-yl)acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-methyl-3-[[2-(3-oxopiperazin-2-yl)acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-methyl-3-[[2-(3-oxopiperazin-2-yl)acetyl]amino]thiophene-2-carboxylate is COC(=O)c1scc(C)c1NC(=O)CC1NCCNC1=O.
What is the InChIKey of methyl 4-methyl-3-[[2-(3-oxopiperazin-2-yl)acetyl]amino]thiophene-2-carboxylate?
The InChIKey is FYFFNZRQWCRDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-7-6-21-11(13(19)20-2)10(7)16-9(17)5-8-12(18)15-4-3-14-8/h6,8,14H,3-5H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of methyl 4-methyl-3-[[2-(3-oxopiperazin-2-yl)acetyl]amino]thiophene-2-carboxylate?
methyl 4-methyl-3-[[2-(3-oxopiperazin-2-yl)acetyl]amino]thiophene-2-carboxylate has a molecular weight of 311.36 g/mol, XLogP of 0.26, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[[2-(3-oxopiperazin-2-yl)acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 2810302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).