[2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] thiophene-2-carboxylate

C27H24N2O3S — CID 6112896

IUPAC[2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] thiophene-2-carboxylate
SMILESO=C(OCC(=O)N1N=C2/C(=C/c3ccccc3)CCCC2C1c1ccccc1)c1cccs1
InChIInChI=1S/C27H24N2O3S/c30-24(18-32-27(31)23-15-8-16-33-23)29-26(20-11-5-2-6-12-20)22-14-7-13-21(25(22)28-29)17-19-9-3-1-4-10-19/h1-6,8-12,15-17,22,26H,7,13-14,18H2/b21-17+
InChIKeyUMKBOKDABYAIRM-HEHNFIMWSA-N
MW456.57 g/mol
LogP5.73
Rot. Bonds5

About [2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] thiophene-2-carboxylate

[2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] thiophene-2-carboxylate (PubChem CID 6112896) has the molecular formula C27H24N2O3S and a molecular weight of 456.57 g/mol. Its IUPAC name is [2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] thiophene-2-carboxylate
PubChem CID6112896
Molecular FormulaC27H24N2O3S
Molecular Weight456.57 g/mol
Exact Mass456.15
IUPAC Name[2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] thiophene-2-carboxylate
SMILESO=C(OCC(=O)N1N=C2/C(=C/c3ccccc3)CCCC2C1c1ccccc1)c1cccs1
InChIInChI=1S/C27H24N2O3S/c30-24(18-32-27(31)23-15-8-16-33-23)29-26(20-11-5-2-6-12-20)22-14-7-13-21(25(22)28-29)17-19-9-3-1-4-10-19/h1-6,8-12,15-17,22,26H,7,13-14,18H2/b21-17+
InChIKeyUMKBOKDABYAIRM-HEHNFIMWSA-N
XLogP5.73
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.57
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] thiophene-2-carboxylate?
The IUPAC name of [2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] thiophene-2-carboxylate (CID 6112896) is [2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] thiophene-2-carboxylate?
The canonical SMILES for [2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] thiophene-2-carboxylate is O=C(OCC(=O)N1N=C2/C(=C/c3ccccc3)CCCC2C1c1ccccc1)c1cccs1.
What is the InChIKey of [2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] thiophene-2-carboxylate?
The InChIKey is UMKBOKDABYAIRM-HEHNFIMWSA-N. The full InChI is InChI=1S/C27H24N2O3S/c30-24(18-32-27(31)23-15-8-16-33-23)29-26(20-11-5-2-6-12-20)22-14-7-13-21(25(22)28-29)17-19-9-3-1-4-10-19/h1-6,8-12,15-17,22,26H,7,13-14,18H2/b21-17+.
What are the key properties of [2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] thiophene-2-carboxylate?
[2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] thiophene-2-carboxylate has a molecular weight of 456.57 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] thiophene-2-carboxylate is sourced from PubChem (CID 6112896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).