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

C37H39FN2O11S — CID 161454411

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

[6-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone;oxalic acid (PubChem CID 161454411) has the molecular formula C37H39FN2O11S and a molecular weight of 738.79 g/mol. Its IUPAC name is [6-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone;oxalic acid.

Molecular Properties

• Compound Name: [6-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone;oxalic acid
• PubChem CID: 161454411
• Molecular Formula: C37H39FN2O11S
• Molecular Weight: 738.79 g/mol
• Exact Mass: 738.23
• IUPAC Name: [6-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone;oxalic acid
• SMILES: COc1cc(C(=O)c2c(-c3ccc(OCCN4CCCC4)cc3)sc3cc(F)ccc23)ccc1CN1CCCC1.O=C(O)C(=O)O.O=C(O)C(=O)O
• InChI: InChI=1S/C33H35FN2O3S.2C2H2O4/c1-38-29-20-24(6-7-25(29)22-36-16-4-5-17-36)32(37)31-28-13-10-26(34)21-30(28)40-33(31)23-8-11-27(12-9-23)39-19-18-35-14-2-3-15-35;2*3-1(4)2(5)6/h6-13,20-21H,2-5,14-19,22H2,1H3;2*(H,3,4)(H,5,6)
• InChIKey: WAYPIMLGJBYSTH-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 191.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.79
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	4
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-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone;oxalic acid?

The IUPAC name of [6-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone;oxalic acid (CID 161454411) is [6-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone;oxalic acid.

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

The canonical SMILES for [6-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone;oxalic acid is COc1cc(C(=O)c2c(-c3ccc(OCCN4CCCC4)cc3)sc3cc(F)ccc23)ccc1CN1CCCC1.O=C(O)C(=O)O.O=C(O)C(=O)O.

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

The InChIKey is WAYPIMLGJBYSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN2O3S.2C2H2O4/c1-38-29-20-24(6-7-25(29)22-36-16-4-5-17-36)32(37)31-28-13-10-26(34)21-30(28)40-33(31)23-8-11-27(12-9-23)39-19-18-35-14-2-3-15-35;2*3-1(4)2(5)6/h6-13,20-21H,2-5,14-19,22H2,1H3;2*(H,3,4)(H,5,6).

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

[6-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone;oxalic acid has a molecular weight of 738.79 g/mol, XLogP of 5.33, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [6-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone;oxalic acid is sourced from PubChem (CID 161454411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).