2-(4-hydroxyphenyl)-3-[(piperidin-1-ylamino)-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol

C33H39N3O3S — CID 59900453

About 2-(4-hydroxyphenyl)-3-[(piperidin-1-ylamino)-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol

2-(4-hydroxyphenyl)-3-[(piperidin-1-ylamino)-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol (PubChem CID 59900453) has the molecular formula C33H39N3O3S and a molecular weight of 557.76 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)-3-[(piperidin-1-ylamino)-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol.

Molecular Properties

• Compound Name: 2-(4-hydroxyphenyl)-3-[(piperidin-1-ylamino)-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol
• PubChem CID: 59900453
• Molecular Formula: C33H39N3O3S
• Molecular Weight: 557.76 g/mol
• Exact Mass: 557.27
• IUPAC Name: 2-(4-hydroxyphenyl)-3-[(piperidin-1-ylamino)-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol
• SMILES: Oc1ccc(-c2sc3cc(O)ccc3c2C(NN2CCCCC2)c2ccc(OCCN3CCCCC3)cc2)cc1
• InChI: InChI=1S/C33H39N3O3S/c37-26-11-7-25(8-12-26)33-31(29-16-13-27(38)23-30(29)40-33)32(34-36-19-5-2-6-20-36)24-9-14-28(15-10-24)39-22-21-35-17-3-1-4-18-35/h7-16,23,32,34,37-38H,1-6,17-22H2
• InChIKey: FJFGFQKKXCSECT-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 68.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.76
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)-3-[(piperidin-1-ylamino)-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol?

The IUPAC name of 2-(4-hydroxyphenyl)-3-[(piperidin-1-ylamino)-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol (CID 59900453) is 2-(4-hydroxyphenyl)-3-[(piperidin-1-ylamino)-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol.

What is the SMILES notation for 2-(4-hydroxyphenyl)-3-[(piperidin-1-ylamino)-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol?

The canonical SMILES for 2-(4-hydroxyphenyl)-3-[(piperidin-1-ylamino)-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol is Oc1ccc(-c2sc3cc(O)ccc3c2C(NN2CCCCC2)c2ccc(OCCN3CCCCC3)cc2)cc1.

What is the InChIKey of 2-(4-hydroxyphenyl)-3-[(piperidin-1-ylamino)-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol?

The InChIKey is FJFGFQKKXCSECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O3S/c37-26-11-7-25(8-12-26)33-31(29-16-13-27(38)23-30(29)40-33)32(34-36-19-5-2-6-20-36)24-9-14-28(15-10-24)39-22-21-35-17-3-1-4-18-35/h7-16,23,32,34,37-38H,1-6,17-22H2.

What are the key properties of 2-(4-hydroxyphenyl)-3-[(piperidin-1-ylamino)-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol?

2-(4-hydroxyphenyl)-3-[(piperidin-1-ylamino)-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol has a molecular weight of 557.76 g/mol, XLogP of 6.92, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-hydroxyphenyl)-3-[(piperidin-1-ylamino)-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol is sourced from PubChem (CID 59900453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).