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

C37H40N2O11S — CID 160791616

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

[6-hydroxy-2-[4-(2-pyrrolidin-1-ylethyl)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone;oxalic acid (PubChem CID 160791616) has the molecular formula C37H40N2O11S and a molecular weight of 720.80 g/mol. Its IUPAC name is [6-hydroxy-2-[4-(2-pyrrolidin-1-ylethyl)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone;oxalic acid.

Molecular Properties

• Compound Name: [6-hydroxy-2-[4-(2-pyrrolidin-1-ylethyl)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone;oxalic acid
• PubChem CID: 160791616
• Molecular Formula: C37H40N2O11S
• Molecular Weight: 720.80 g/mol
• Exact Mass: 720.24
• IUPAC Name: [6-hydroxy-2-[4-(2-pyrrolidin-1-ylethyl)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone;oxalic acid
• SMILES: COc1cc(C(=O)c2c(-c3ccc(CCN4CCCC4)cc3)sc3cc(O)ccc23)ccc1CN1CCCC1.O=C(O)C(=O)O.O=C(O)C(=O)O
• InChI: InChI=1S/C33H36N2O3S.2C2H2O4/c1-38-29-20-25(10-11-26(29)22-35-17-4-5-18-35)32(37)31-28-13-12-27(36)21-30(28)39-33(31)24-8-6-23(7-9-24)14-19-34-15-2-3-16-34;2*3-1(4)2(5)6/h6-13,20-21,36H,2-5,14-19,22H2,1H3;2*(H,3,4)(H,5,6)
• InChIKey: SBWYBSADESQPHR-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 202.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.80
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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-pyrrolidin-1-ylethyl)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone;oxalic acid?

The IUPAC name of [6-hydroxy-2-[4-(2-pyrrolidin-1-ylethyl)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone;oxalic acid (CID 160791616) is [6-hydroxy-2-[4-(2-pyrrolidin-1-ylethyl)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-pyrrolidin-1-ylethyl)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone;oxalic acid?

The canonical SMILES for [6-hydroxy-2-[4-(2-pyrrolidin-1-ylethyl)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone;oxalic acid is COc1cc(C(=O)c2c(-c3ccc(CCN4CCCC4)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-pyrrolidin-1-ylethyl)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone;oxalic acid?

The InChIKey is SBWYBSADESQPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O3S.2C2H2O4/c1-38-29-20-25(10-11-26(29)22-35-17-4-5-18-35)32(37)31-28-13-12-27(36)21-30(28)39-33(31)24-8-6-23(7-9-24)14-19-34-15-2-3-16-34;2*3-1(4)2(5)6/h6-13,20-21,36H,2-5,14-19,22H2,1H3;2*(H,3,4)(H,5,6).

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

[6-hydroxy-2-[4-(2-pyrrolidin-1-ylethyl)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone;oxalic acid has a molecular weight of 720.80 g/mol, XLogP of 5.06, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [6-hydroxy-2-[4-(2-pyrrolidin-1-ylethyl)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone;oxalic acid is sourced from PubChem (CID 160791616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).