[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C21H24N2O5S — CID 16515814

IUPAC[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCC1CCc2sc(C(=O)OCC(=O)N3CCN(C(=O)c4ccco4)CC3)cc2C1
InChIInChI=1S/C21H24N2O5S/c1-14-4-5-17-15(11-14)12-18(29-17)21(26)28-13-19(24)22-6-8-23(9-7-22)20(25)16-3-2-10-27-16/h2-3,10,12,14H,4-9,11,13H2,1H3
InChIKeyUVPWQKZALFVPLS-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.61
Rot. Bonds4

About [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 16515814) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID16515814
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCC1CCc2sc(C(=O)OCC(=O)N3CCN(C(=O)c4ccco4)CC3)cc2C1
InChIInChI=1S/C21H24N2O5S/c1-14-4-5-17-15(11-14)12-18(29-17)21(26)28-13-19(24)22-6-8-23(9-7-22)20(25)16-3-2-10-27-16/h2-3,10,12,14H,4-9,11,13H2,1H3
InChIKeyUVPWQKZALFVPLS-UHFFFAOYSA-N
XLogP2.61
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 16515814) is [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is CC1CCc2sc(C(=O)OCC(=O)N3CCN(C(=O)c4ccco4)CC3)cc2C1.
What is the InChIKey of [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is UVPWQKZALFVPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-14-4-5-17-15(11-14)12-18(29-17)21(26)28-13-19(24)22-6-8-23(9-7-22)20(25)16-3-2-10-27-16/h2-3,10,12,14H,4-9,11,13H2,1H3.
What are the key properties of [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 416.50 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 16515814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).