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

C33H29ClN2O5S — CID 23909495

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

[2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 23909495) has the molecular formula C33H29ClN2O5S and a molecular weight of 601.12 g/mol. Its IUPAC name is [2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: [2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
• PubChem CID: 23909495
• Molecular Formula: C33H29ClN2O5S
• Molecular Weight: 601.12 g/mol
• Exact Mass: 600.15
• IUPAC Name: [2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
• SMILES: COc1ccc(C=C2CCCC3C2=NN(C(=O)COC(=O)c2sc4ccccc4c2Cl)C3c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C33H29ClN2O5S/c1-39-23-14-10-20(11-15-23)18-22-6-5-8-26-30(22)35-36(31(26)21-12-16-24(40-2)17-13-21)28(37)19-41-33(38)32-29(34)25-7-3-4-9-27(25)42-32/h3-4,7,9-18,26,31H,5-6,8,19H2,1-2H3
• InChIKey: QSYCHNSVPMJNJR-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 77.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.12
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?

The IUPAC name of [2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate (CID 23909495) is [2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate.

What is the SMILES notation for [2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?

The canonical SMILES for [2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate is COc1ccc(C=C2CCCC3C2=NN(C(=O)COC(=O)c2sc4ccccc4c2Cl)C3c2ccc(OC)cc2)cc1.

What is the InChIKey of [2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?

The InChIKey is QSYCHNSVPMJNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29ClN2O5S/c1-39-23-14-10-20(11-15-23)18-22-6-5-8-26-30(22)35-36(31(26)21-12-16-24(40-2)17-13-21)28(37)19-41-33(38)32-29(34)25-7-3-4-9-27(25)42-32/h3-4,7,9-18,26,31H,5-6,8,19H2,1-2H3.

What are the key properties of [2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?

[2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 601.12 g/mol, XLogP of 7.55, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 23909495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).