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

C32H33NO4S — CID 18787289

IUPAC[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-3-ylcyclohexyl)oxyphenyl]methanone
SMILESO=C(c1ccc(OC2CCCCC2C2CCCNC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIInChI=1S/C32H33NO4S/c34-23-11-7-21(8-12-23)32-30(27-16-13-24(35)18-29(27)38-32)31(36)20-9-14-25(15-10-20)37-28-6-2-1-5-26(28)22-4-3-17-33-19-22/h7-16,18,22,26,28,33-35H,1-6,17,19H2
InChIKeyZDLCONGKXMTBDU-UHFFFAOYSA-N
MW527.69 g/mol
LogP7.15
Rot. Bonds6

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

[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-3-ylcyclohexyl)oxyphenyl]methanone (PubChem CID 18787289) has the molecular formula C32H33NO4S and a molecular weight of 527.69 g/mol. Its IUPAC name is [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-3-ylcyclohexyl)oxyphenyl]methanone.

Molecular Properties

Compound Name[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-3-ylcyclohexyl)oxyphenyl]methanone
PubChem CID18787289
Molecular FormulaC32H33NO4S
Molecular Weight527.69 g/mol
Exact Mass527.21
IUPAC Name[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-3-ylcyclohexyl)oxyphenyl]methanone
SMILESO=C(c1ccc(OC2CCCCC2C2CCCNC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIInChI=1S/C32H33NO4S/c34-23-11-7-21(8-12-23)32-30(27-16-13-24(35)18-29(27)38-32)31(36)20-9-14-25(15-10-20)37-28-6-2-1-5-26(28)22-4-3-17-33-19-22/h7-16,18,22,26,28,33-35H,1-6,17,19H2
InChIKeyZDLCONGKXMTBDU-UHFFFAOYSA-N
XLogP7.15
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.69
LogP ≤ 57.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-3-ylcyclohexyl)oxyphenyl]methanone?
The IUPAC name of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-3-ylcyclohexyl)oxyphenyl]methanone (CID 18787289) is [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-3-ylcyclohexyl)oxyphenyl]methanone.
What is the SMILES notation for [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-3-ylcyclohexyl)oxyphenyl]methanone?
The canonical SMILES for [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-3-ylcyclohexyl)oxyphenyl]methanone is O=C(c1ccc(OC2CCCCC2C2CCCNC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12.
What is the InChIKey of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-3-ylcyclohexyl)oxyphenyl]methanone?
The InChIKey is ZDLCONGKXMTBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO4S/c34-23-11-7-21(8-12-23)32-30(27-16-13-24(35)18-29(27)38-32)31(36)20-9-14-25(15-10-20)37-28-6-2-1-5-26(28)22-4-3-17-33-19-22/h7-16,18,22,26,28,33-35H,1-6,17,19H2.
What are the key properties of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-3-ylcyclohexyl)oxyphenyl]methanone?
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-3-ylcyclohexyl)oxyphenyl]methanone has a molecular weight of 527.69 g/mol, XLogP of 7.15, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-3-ylcyclohexyl)oxyphenyl]methanone is sourced from PubChem (CID 18787289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).