[2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

C27H20ClFN2O5S — CID 23959031

IUPAC[2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESO=C(OCC(=O)N1N=C2C(=Cc3ccco3)CCCC2C1c1ccco1)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C27H20ClFN2O5S/c28-23-18-9-8-16(29)13-21(18)37-26(23)27(33)36-14-22(32)31-25(20-7-3-11-35-20)19-6-1-4-15(24(19)30-31)12-17-5-2-10-34-17/h2-3,5,7-13,19,25H,1,4,6,14H2
InChIKeyQVZHDUQSRISWRL-UHFFFAOYSA-N
MW538.98 g/mol
LogP6.86
Rot. Bonds5

About [2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

[2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 23959031) has the molecular formula C27H20ClFN2O5S and a molecular weight of 538.98 g/mol. Its IUPAC name is [2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
PubChem CID23959031
Molecular FormulaC27H20ClFN2O5S
Molecular Weight538.98 g/mol
Exact Mass538.08
IUPAC Name[2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESO=C(OCC(=O)N1N=C2C(=Cc3ccco3)CCCC2C1c1ccco1)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C27H20ClFN2O5S/c28-23-18-9-8-16(29)13-21(18)37-26(23)27(33)36-14-22(32)31-25(20-7-3-11-35-20)19-6-1-4-15(24(19)30-31)12-17-5-2-10-34-17/h2-3,5,7-13,19,25H,1,4,6,14H2
InChIKeyQVZHDUQSRISWRL-UHFFFAOYSA-N
XLogP6.86
TPSA85.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.98
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (CID 23959031) is [2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is O=C(OCC(=O)N1N=C2C(=Cc3ccco3)CCCC2C1c1ccco1)c1sc2cc(F)ccc2c1Cl.
What is the InChIKey of [2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is QVZHDUQSRISWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClFN2O5S/c28-23-18-9-8-16(29)13-21(18)37-26(23)27(33)36-14-22(32)31-25(20-7-3-11-35-20)19-6-1-4-15(24(19)30-31)12-17-5-2-10-34-17/h2-3,5,7-13,19,25H,1,4,6,14H2.
What are the key properties of [2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
[2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 538.98 g/mol, XLogP of 6.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 23959031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).