[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-[6-phenylmethoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone

C39H39ClN2O3S — CID 21191121

About [3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-[6-phenylmethoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone

[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-[6-phenylmethoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone (PubChem CID 21191121) has the molecular formula C39H39ClN2O3S and a molecular weight of 651.27 g/mol. Its IUPAC name is [3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-[6-phenylmethoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone.

Molecular Properties

• Compound Name: [3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-[6-phenylmethoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone
• PubChem CID: 21191121
• Molecular Formula: C39H39ClN2O3S
• Molecular Weight: 651.27 g/mol
• Exact Mass: 650.24
• IUPAC Name: [3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-[6-phenylmethoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone
• SMILES: O=C(c1ccc(CN2CCCC2)c(Cl)c1)c1c(-c2ccc(OCCN3CCCC3)cc2)sc2cc(OCc3ccccc3)ccc12
• InChI: InChI=1S/C39H39ClN2O3S/c40-35-24-30(10-11-31(35)26-42-20-6-7-21-42)38(43)37-34-17-16-33(45-27-28-8-2-1-3-9-28)25-36(34)46-39(37)29-12-14-32(15-13-29)44-23-22-41-18-4-5-19-41/h1-3,8-17,24-25H,4-7,18-23,26-27H2
• InChIKey: ZLTIVGPILXOVTM-UHFFFAOYSA-N
• XLogP: 9.10
• TPSA: 42.01 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.27
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-[6-phenylmethoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone (CID 21191121) is [3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-[6-phenylmethoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone.

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

The canonical SMILES for [3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-[6-phenylmethoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone is O=C(c1ccc(CN2CCCC2)c(Cl)c1)c1c(-c2ccc(OCCN3CCCC3)cc2)sc2cc(OCc3ccccc3)ccc12.

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

The InChIKey is ZLTIVGPILXOVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39ClN2O3S/c40-35-24-30(10-11-31(35)26-42-20-6-7-21-42)38(43)37-34-17-16-33(45-27-28-8-2-1-3-9-28)25-36(34)46-39(37)29-12-14-32(15-13-29)44-23-22-41-18-4-5-19-41/h1-3,8-17,24-25H,4-7,18-23,26-27H2.

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

[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-[6-phenylmethoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone has a molecular weight of 651.27 g/mol, XLogP of 9.10, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-[6-phenylmethoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone is sourced from PubChem (CID 21191121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).