[4-(4-benzylpiperazin-1-yl)phenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone

C32H28N2O3S — CID 71449116

IUPAC[4-(4-benzylpiperazin-1-yl)phenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone
SMILESO=C(c1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIInChI=1S/C32H28N2O3S/c35-26-12-8-24(9-13-26)32-30(28-15-14-27(36)20-29(28)38-32)31(37)23-6-10-25(11-7-23)34-18-16-33(17-19-34)21-22-4-2-1-3-5-22/h1-15,20,35-36H,16-19,21H2
InChIKeyFUGOXCDTEZQMSW-UHFFFAOYSA-N
MW520.65 g/mol
LogP6.53
Rot. Bonds6

About [4-(4-benzylpiperazin-1-yl)phenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone

[4-(4-benzylpiperazin-1-yl)phenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone (PubChem CID 71449116) has the molecular formula C32H28N2O3S and a molecular weight of 520.65 g/mol. Its IUPAC name is [4-(4-benzylpiperazin-1-yl)phenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone.

Molecular Properties

Compound Name[4-(4-benzylpiperazin-1-yl)phenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone
PubChem CID71449116
Molecular FormulaC32H28N2O3S
Molecular Weight520.65 g/mol
Exact Mass520.18
IUPAC Name[4-(4-benzylpiperazin-1-yl)phenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone
SMILESO=C(c1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIInChI=1S/C32H28N2O3S/c35-26-12-8-24(9-13-26)32-30(28-15-14-27(36)20-29(28)38-32)31(37)23-6-10-25(11-7-23)34-18-16-33(17-19-34)21-22-4-2-1-3-5-22/h1-15,20,35-36H,16-19,21H2
InChIKeyFUGOXCDTEZQMSW-UHFFFAOYSA-N
XLogP6.53
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.65
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(4-benzylpiperazin-1-yl)phenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone?
The IUPAC name of [4-(4-benzylpiperazin-1-yl)phenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone (CID 71449116) is [4-(4-benzylpiperazin-1-yl)phenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone.
What is the SMILES notation for [4-(4-benzylpiperazin-1-yl)phenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone?
The canonical SMILES for [4-(4-benzylpiperazin-1-yl)phenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone is O=C(c1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12.
What is the InChIKey of [4-(4-benzylpiperazin-1-yl)phenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone?
The InChIKey is FUGOXCDTEZQMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O3S/c35-26-12-8-24(9-13-26)32-30(28-15-14-27(36)20-29(28)38-32)31(37)23-6-10-25(11-7-23)34-18-16-33(17-19-34)21-22-4-2-1-3-5-22/h1-15,20,35-36H,16-19,21H2.
What are the key properties of [4-(4-benzylpiperazin-1-yl)phenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone?
[4-(4-benzylpiperazin-1-yl)phenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone has a molecular weight of 520.65 g/mol, XLogP of 6.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-benzylpiperazin-1-yl)phenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone is sourced from PubChem (CID 71449116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).