[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]-[6-methyl-2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]methanone

C33H37N3O3S — CID 20666855

About [3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]-[6-methyl-2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]methanone

[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]-[6-methyl-2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]methanone (PubChem CID 20666855) has the molecular formula C33H37N3O3S and a molecular weight of 555.74 g/mol. Its IUPAC name is [3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]-[6-methyl-2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]methanone.

Molecular Properties

• Compound Name: [3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]-[6-methyl-2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]methanone
• PubChem CID: 20666855
• Molecular Formula: C33H37N3O3S
• Molecular Weight: 555.74 g/mol
• Exact Mass: 555.26
• IUPAC Name: [3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]-[6-methyl-2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]methanone
• SMILES: COc1cc(C(=O)c2c(-c3ccc(OCCN4CCCC4)nc3)sc3cc(C)ccc23)ccc1CN1CCCC1
• InChI: InChI=1S/C33H37N3O3S/c1-23-7-11-27-29(19-23)40-33(25-10-12-30(34-21-25)39-18-17-35-13-3-4-14-35)31(27)32(37)24-8-9-26(28(20-24)38-2)22-36-15-5-6-16-36/h7-12,19-21H,3-6,13-18,22H2,1-2H3
• InChIKey: XZLCOQVHWHZIMX-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 54.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.74
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]-[6-methyl-2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]methanone?

The IUPAC name of [3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]-[6-methyl-2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]methanone (CID 20666855) is [3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]-[6-methyl-2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]methanone.

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

The canonical SMILES for [3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]-[6-methyl-2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]methanone is COc1cc(C(=O)c2c(-c3ccc(OCCN4CCCC4)nc3)sc3cc(C)ccc23)ccc1CN1CCCC1.

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

The InChIKey is XZLCOQVHWHZIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O3S/c1-23-7-11-27-29(19-23)40-33(25-10-12-30(34-21-25)39-18-17-35-13-3-4-14-35)31(27)32(37)24-8-9-26(28(20-24)38-2)22-36-15-5-6-16-36/h7-12,19-21H,3-6,13-18,22H2,1-2H3.

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

[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]-[6-methyl-2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]methanone has a molecular weight of 555.74 g/mol, XLogP of 6.58, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]-[6-methyl-2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]methanone is sourced from PubChem (CID 20666855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).