[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

C20H16ClFN2O5S — CID 2434436

IUPAC[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESO=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C20H16ClFN2O5S/c21-17-13-4-3-12(22)10-15(13)30-18(17)20(27)29-11-16(25)23-5-7-24(8-6-23)19(26)14-2-1-9-28-14/h1-4,9-10H,5-8,11H2
InChIKeyKYLQWFLZQHIKBN-UHFFFAOYSA-N
MW450.88 g/mol
LogP3.43
Rot. Bonds4

About [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 2434436) has the molecular formula C20H16ClFN2O5S and a molecular weight of 450.88 g/mol. Its IUPAC name is [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
PubChem CID2434436
Molecular FormulaC20H16ClFN2O5S
Molecular Weight450.88 g/mol
Exact Mass450.05
IUPAC Name[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESO=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C20H16ClFN2O5S/c21-17-13-4-3-12(22)10-15(13)30-18(17)20(27)29-11-16(25)23-5-7-24(8-6-23)19(26)14-2-1-9-28-14/h1-4,9-10H,5-8,11H2
InChIKeyKYLQWFLZQHIKBN-UHFFFAOYSA-N
XLogP3.43
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.88
LogP ≤ 53.43
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] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (CID 2434436) is [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1sc2cc(F)ccc2c1Cl.
What is the InChIKey of [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is KYLQWFLZQHIKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN2O5S/c21-17-13-4-3-12(22)10-15(13)30-18(17)20(27)29-11-16(25)23-5-7-24(8-6-23)19(26)14-2-1-9-28-14/h1-4,9-10H,5-8,11H2.
What are the key properties of [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 450.88 g/mol, XLogP of 3.43, 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] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2434436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).