[2-[4-[(cyclopentylamino)methoxy]phenyl]-6-hydroxy-1-benzothiophen-3-yl]-[3-methoxy-4-(2-piperidin-1-ylcyclohexyl)oxyphenyl]methanone

C39H46N2O5S — CID 20673336

About [2-[4-[(cyclopentylamino)methoxy]phenyl]-6-hydroxy-1-benzothiophen-3-yl]-[3-methoxy-4-(2-piperidin-1-ylcyclohexyl)oxyphenyl]methanone

[2-[4-[(cyclopentylamino)methoxy]phenyl]-6-hydroxy-1-benzothiophen-3-yl]-[3-methoxy-4-(2-piperidin-1-ylcyclohexyl)oxyphenyl]methanone (PubChem CID 20673336) has the molecular formula C39H46N2O5S and a molecular weight of 654.87 g/mol. Its IUPAC name is [2-[4-[(cyclopentylamino)methoxy]phenyl]-6-hydroxy-1-benzothiophen-3-yl]-[3-methoxy-4-(2-piperidin-1-ylcyclohexyl)oxyphenyl]methanone.

Molecular Properties

• Compound Name: [2-[4-[(cyclopentylamino)methoxy]phenyl]-6-hydroxy-1-benzothiophen-3-yl]-[3-methoxy-4-(2-piperidin-1-ylcyclohexyl)oxyphenyl]methanone
• PubChem CID: 20673336
• Molecular Formula: C39H46N2O5S
• Molecular Weight: 654.87 g/mol
• Exact Mass: 654.31
• IUPAC Name: [2-[4-[(cyclopentylamino)methoxy]phenyl]-6-hydroxy-1-benzothiophen-3-yl]-[3-methoxy-4-(2-piperidin-1-ylcyclohexyl)oxyphenyl]methanone
• SMILES: COc1cc(C(=O)c2c(-c3ccc(OCNC4CCCC4)cc3)sc3cc(O)ccc23)ccc1OC1CCCCC1N1CCCCC1
• InChI: InChI=1S/C39H46N2O5S/c1-44-35-23-27(15-20-34(35)46-33-12-6-5-11-32(33)41-21-7-2-8-22-41)38(43)37-31-19-16-29(42)24-36(31)47-39(37)26-13-17-30(18-14-26)45-25-40-28-9-3-4-10-28/h13-20,23-24,28,32-33,40,42H,2-12,21-22,25H2,1H3
• InChIKey: MIHYOPCLMVZINL-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 80.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.87
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(cyclopentylamino)methoxy]phenyl]-6-hydroxy-1-benzothiophen-3-yl]-[3-methoxy-4-(2-piperidin-1-ylcyclohexyl)oxyphenyl]methanone?

The IUPAC name of [2-[4-[(cyclopentylamino)methoxy]phenyl]-6-hydroxy-1-benzothiophen-3-yl]-[3-methoxy-4-(2-piperidin-1-ylcyclohexyl)oxyphenyl]methanone (CID 20673336) is [2-[4-[(cyclopentylamino)methoxy]phenyl]-6-hydroxy-1-benzothiophen-3-yl]-[3-methoxy-4-(2-piperidin-1-ylcyclohexyl)oxyphenyl]methanone.

What is the SMILES notation for [2-[4-[(cyclopentylamino)methoxy]phenyl]-6-hydroxy-1-benzothiophen-3-yl]-[3-methoxy-4-(2-piperidin-1-ylcyclohexyl)oxyphenyl]methanone?

The canonical SMILES for [2-[4-[(cyclopentylamino)methoxy]phenyl]-6-hydroxy-1-benzothiophen-3-yl]-[3-methoxy-4-(2-piperidin-1-ylcyclohexyl)oxyphenyl]methanone is COc1cc(C(=O)c2c(-c3ccc(OCNC4CCCC4)cc3)sc3cc(O)ccc23)ccc1OC1CCCCC1N1CCCCC1.

What is the InChIKey of [2-[4-[(cyclopentylamino)methoxy]phenyl]-6-hydroxy-1-benzothiophen-3-yl]-[3-methoxy-4-(2-piperidin-1-ylcyclohexyl)oxyphenyl]methanone?

The InChIKey is MIHYOPCLMVZINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N2O5S/c1-44-35-23-27(15-20-34(35)46-33-12-6-5-11-32(33)41-21-7-2-8-22-41)38(43)37-31-19-16-29(42)24-36(31)47-39(37)26-13-17-30(18-14-26)45-25-40-28-9-3-4-10-28/h13-20,23-24,28,32-33,40,42H,2-12,21-22,25H2,1H3.

What are the key properties of [2-[4-[(cyclopentylamino)methoxy]phenyl]-6-hydroxy-1-benzothiophen-3-yl]-[3-methoxy-4-(2-piperidin-1-ylcyclohexyl)oxyphenyl]methanone?

[2-[4-[(cyclopentylamino)methoxy]phenyl]-6-hydroxy-1-benzothiophen-3-yl]-[3-methoxy-4-(2-piperidin-1-ylcyclohexyl)oxyphenyl]methanone has a molecular weight of 654.87 g/mol, XLogP of 8.56, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[(cyclopentylamino)methoxy]phenyl]-6-hydroxy-1-benzothiophen-3-yl]-[3-methoxy-4-(2-piperidin-1-ylcyclohexyl)oxyphenyl]methanone is sourced from PubChem (CID 20673336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).