[6-hydroxy-2-[4-(2-pyrazol-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone;oxalic acid

C36H35N3O12S — CID 159288698

About [6-hydroxy-2-[4-(2-pyrazol-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone;oxalic acid

[6-hydroxy-2-[4-(2-pyrazol-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone;oxalic acid (PubChem CID 159288698) has the molecular formula C36H35N3O12S and a molecular weight of 733.75 g/mol. Its IUPAC name is [6-hydroxy-2-[4-(2-pyrazol-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone;oxalic acid.

Molecular Properties

• Compound Name: [6-hydroxy-2-[4-(2-pyrazol-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone;oxalic acid
• PubChem CID: 159288698
• Molecular Formula: C36H35N3O12S
• Molecular Weight: 733.75 g/mol
• Exact Mass: 733.19
• IUPAC Name: [6-hydroxy-2-[4-(2-pyrazol-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone;oxalic acid
• SMILES: COc1cc(C(=O)c2c(-c3ccc(OCCn4cccn4)cc3)sc3cc(O)ccc23)ccc1CN1CCCC1.O=C(O)C(=O)O.O=C(O)C(=O)O
• InChI: InChI=1S/C32H31N3O4S.2C2H2O4/c1-38-28-19-23(5-6-24(28)21-34-14-2-3-15-34)31(37)30-27-12-9-25(36)20-29(27)40-32(30)22-7-10-26(11-8-22)39-18-17-35-16-4-13-33-35;2*3-1(4)2(5)6/h4-13,16,19-20,36H,2-3,14-15,17-18,21H2,1H3;2*(H,3,4)(H,5,6)
• InChIKey: KZVKCDXIFCVWJS-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 226.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.75
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-hydroxy-2-[4-(2-pyrazol-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone;oxalic acid?

The IUPAC name of [6-hydroxy-2-[4-(2-pyrazol-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone;oxalic acid (CID 159288698) is [6-hydroxy-2-[4-(2-pyrazol-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone;oxalic acid.

What is the SMILES notation for [6-hydroxy-2-[4-(2-pyrazol-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone;oxalic acid?

The canonical SMILES for [6-hydroxy-2-[4-(2-pyrazol-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone;oxalic acid is COc1cc(C(=O)c2c(-c3ccc(OCCn4cccn4)cc3)sc3cc(O)ccc23)ccc1CN1CCCC1.O=C(O)C(=O)O.O=C(O)C(=O)O.

What is the InChIKey of [6-hydroxy-2-[4-(2-pyrazol-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone;oxalic acid?

The InChIKey is KZVKCDXIFCVWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O4S.2C2H2O4/c1-38-28-19-23(5-6-24(28)21-34-14-2-3-15-34)31(37)30-27-12-9-25(36)20-29(27)40-32(30)22-7-10-26(11-8-22)39-18-17-35-16-4-13-33-35;2*3-1(4)2(5)6/h4-13,16,19-20,36H,2-3,14-15,17-18,21H2,1H3;2*(H,3,4)(H,5,6).

What are the key properties of [6-hydroxy-2-[4-(2-pyrazol-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone;oxalic acid?

[6-hydroxy-2-[4-(2-pyrazol-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone;oxalic acid has a molecular weight of 733.75 g/mol, XLogP of 4.70, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [6-hydroxy-2-[4-(2-pyrazol-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone;oxalic acid is sourced from PubChem (CID 159288698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).