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

C30H31NO4S — CID 175934210

IUPAC[4-(1-butylpiperidin-4-yl)oxyphenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone
SMILESCCCCN1CCC(Oc2ccc(C(=O)c3c(-c4ccc(O)cc4)sc4cc(O)ccc34)cc2)CC1
InChIInChI=1S/C30H31NO4S/c1-2-3-16-31-17-14-25(15-18-31)35-24-11-6-20(7-12-24)29(34)28-26-13-10-23(33)19-27(26)36-30(28)21-4-8-22(32)9-5-21/h4-13,19,25,32-33H,2-3,14-18H2,1H3
InChIKeyVEGGJDPPNPNRLT-UHFFFAOYSA-N
MW501.65 g/mol
LogP6.85
Rot. Bonds8

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

[4-(1-butylpiperidin-4-yl)oxyphenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone (PubChem CID 175934210) has the molecular formula C30H31NO4S and a molecular weight of 501.65 g/mol. Its IUPAC name is [4-(1-butylpiperidin-4-yl)oxyphenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone.

Molecular Properties

Compound Name[4-(1-butylpiperidin-4-yl)oxyphenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone
PubChem CID175934210
Molecular FormulaC30H31NO4S
Molecular Weight501.65 g/mol
Exact Mass501.20
IUPAC Name[4-(1-butylpiperidin-4-yl)oxyphenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone
SMILESCCCCN1CCC(Oc2ccc(C(=O)c3c(-c4ccc(O)cc4)sc4cc(O)ccc34)cc2)CC1
InChIInChI=1S/C30H31NO4S/c1-2-3-16-31-17-14-25(15-18-31)35-24-11-6-20(7-12-24)29(34)28-26-13-10-23(33)19-27(26)36-30(28)21-4-8-22(32)9-5-21/h4-13,19,25,32-33H,2-3,14-18H2,1H3
InChIKeyVEGGJDPPNPNRLT-UHFFFAOYSA-N
XLogP6.85
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [4-(1-butylpiperidin-4-yl)oxyphenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone with MolForge

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Related Compounds

[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(1-prop-2-enylpiperidin-4-yl)oxyphenyl]methanone
CID 175934196
[4-(1-cyclopropylsulfonylpiperidin-4-yl)oxyphenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone
CID 175470067
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[(3R)-1-prop-2-enylpyrrolidin-3-yl]oxyphenyl]methanone
CID 175934198
(6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-(1-propylazetidin-3-yl)oxyphenyl]methanone
CID 57407053
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(1-propylazetidin-3-yl)oxyphenyl]methanone;2,2,2-trifluoroacetic acid
CID 67983728
[4-(1-ethylpiperidin-4-yl)oxyphenyl]-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone
CID 15462162
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-(4-nonoxyphenyl)methanone
CID 149090198
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-(4-octoxyphenyl)methanone
CID 171614525
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[1-(3-methoxypropyl)azetidin-3-yl]oxyphenyl]methanone;2,2,2-trifluoroacetic acid
CID 67982879
(4-ethoxyphenyl)-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone
CID 70532518
ethane;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;propane
CID 142962762
bis([6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone);dihydrochloride
CID 173469458

Frequently Asked Questions

What is the IUPAC name of [4-(1-butylpiperidin-4-yl)oxyphenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone?
The IUPAC name of [4-(1-butylpiperidin-4-yl)oxyphenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone (CID 175934210) is [4-(1-butylpiperidin-4-yl)oxyphenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone.
What is the SMILES notation for [4-(1-butylpiperidin-4-yl)oxyphenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone?
The canonical SMILES for [4-(1-butylpiperidin-4-yl)oxyphenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone is CCCCN1CCC(Oc2ccc(C(=O)c3c(-c4ccc(O)cc4)sc4cc(O)ccc34)cc2)CC1.
What is the InChIKey of [4-(1-butylpiperidin-4-yl)oxyphenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone?
The InChIKey is VEGGJDPPNPNRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO4S/c1-2-3-16-31-17-14-25(15-18-31)35-24-11-6-20(7-12-24)29(34)28-26-13-10-23(33)19-27(26)36-30(28)21-4-8-22(32)9-5-21/h4-13,19,25,32-33H,2-3,14-18H2,1H3.
What are the key properties of [4-(1-butylpiperidin-4-yl)oxyphenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone?
[4-(1-butylpiperidin-4-yl)oxyphenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone has a molecular weight of 501.65 g/mol, XLogP of 6.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-butylpiperidin-4-yl)oxyphenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone is sourced from PubChem (CID 175934210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).