methyl 4-ethyl-2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-5-methylthiophene-3-carboxylate

C17H27N3O3S — CID 6464711

IUPACmethyl 4-ethyl-2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-5-methylthiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=O)CN2CCN(CC)CC2)c1C(=O)OC
InChIInChI=1S/C17H27N3O3S/c1-5-13-12(3)24-16(15(13)17(22)23-4)18-14(21)11-20-9-7-19(6-2)8-10-20/h5-11H2,1-4H3,(H,18,21)
InChIKeyONJKCVKAFMMXNI-UHFFFAOYSA-N
MW353.49 g/mol
LogP1.98
Rot. Bonds6

About methyl 4-ethyl-2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-5-methylthiophene-3-carboxylate

methyl 4-ethyl-2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-5-methylthiophene-3-carboxylate (PubChem CID 6464711) has the molecular formula C17H27N3O3S and a molecular weight of 353.49 g/mol. Its IUPAC name is methyl 4-ethyl-2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-ethyl-2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-5-methylthiophene-3-carboxylate
PubChem CID6464711
Molecular FormulaC17H27N3O3S
Molecular Weight353.49 g/mol
Exact Mass353.18
IUPAC Namemethyl 4-ethyl-2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-5-methylthiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=O)CN2CCN(CC)CC2)c1C(=O)OC
InChIInChI=1S/C17H27N3O3S/c1-5-13-12(3)24-16(15(13)17(22)23-4)18-14(21)11-20-9-7-19(6-2)8-10-20/h5-11H2,1-4H3,(H,18,21)
InChIKeyONJKCVKAFMMXNI-UHFFFAOYSA-N
XLogP1.98
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-ethyl-2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 4-ethyl-2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-5-methylthiophene-3-carboxylate (CID 6464711) is methyl 4-ethyl-2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 4-ethyl-2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 4-ethyl-2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-5-methylthiophene-3-carboxylate is CCc1c(C)sc(NC(=O)CN2CCN(CC)CC2)c1C(=O)OC.
What is the InChIKey of methyl 4-ethyl-2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-5-methylthiophene-3-carboxylate?
The InChIKey is ONJKCVKAFMMXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3S/c1-5-13-12(3)24-16(15(13)17(22)23-4)18-14(21)11-20-9-7-19(6-2)8-10-20/h5-11H2,1-4H3,(H,18,21).
What are the key properties of methyl 4-ethyl-2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-5-methylthiophene-3-carboxylate?
methyl 4-ethyl-2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-5-methylthiophene-3-carboxylate has a molecular weight of 353.49 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethyl-2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 6464711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).