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

C29H27NO6S2 — CID 175470067

IUPAC[4-(1-cyclopropylsulfonylpiperidin-4-yl)oxyphenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone
SMILESO=C(c1ccc(OC2CCN(S(=O)(=O)C3CC3)CC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIInChI=1S/C29H27NO6S2/c31-20-5-1-19(2-6-20)29-27(25-12-7-21(32)17-26(25)37-29)28(33)18-3-8-22(9-4-18)36-23-13-15-30(16-14-23)38(34,35)24-10-11-24/h1-9,12,17,23-24,31-32H,10-11,13-16H2
InChIKeyMFUANRKYYGGSNN-UHFFFAOYSA-N
MW549.67 g/mol
LogP5.55
Rot. Bonds7

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

[4-(1-cyclopropylsulfonylpiperidin-4-yl)oxyphenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone (PubChem CID 175470067) has the molecular formula C29H27NO6S2 and a molecular weight of 549.67 g/mol. Its IUPAC name is [4-(1-cyclopropylsulfonylpiperidin-4-yl)oxyphenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone.

Molecular Properties

Compound Name[4-(1-cyclopropylsulfonylpiperidin-4-yl)oxyphenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone
PubChem CID175470067
Molecular FormulaC29H27NO6S2
Molecular Weight549.67 g/mol
Exact Mass549.13
IUPAC Name[4-(1-cyclopropylsulfonylpiperidin-4-yl)oxyphenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone
SMILESO=C(c1ccc(OC2CCN(S(=O)(=O)C3CC3)CC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIInChI=1S/C29H27NO6S2/c31-20-5-1-19(2-6-20)29-27(25-12-7-21(32)17-26(25)37-29)28(33)18-3-8-22(9-4-18)36-23-13-15-30(16-14-23)38(34,35)24-10-11-24/h1-9,12,17,23-24,31-32H,10-11,13-16H2
InChIKeyMFUANRKYYGGSNN-UHFFFAOYSA-N
XLogP5.55
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.67
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-butylpiperidin-4-yl)oxyphenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone
CID 175934210
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[(3R)-1-prop-2-enylpyrrolidin-3-yl]oxyphenyl]methanone
CID 175934198
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(1-propylazetidin-3-yl)oxyphenyl]methanone;2,2,2-trifluoroacetic acid
CID 67983728
(6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-(1-propylazetidin-3-yl)oxyphenyl]methanone
CID 57407053
[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-[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
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-3-ylcyclohexyl)oxyphenyl]methanone
CID 18787289
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(1-piperidin-1-ylethoxy)phenyl]methanone
CID 19049982
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;methanesulfonic acid
CID 87430017
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-cyclopropylsulfonylpiperidin-4-yl)oxyphenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone?
The IUPAC name of [4-(1-cyclopropylsulfonylpiperidin-4-yl)oxyphenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone (CID 175470067) is [4-(1-cyclopropylsulfonylpiperidin-4-yl)oxyphenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone.
What is the SMILES notation for [4-(1-cyclopropylsulfonylpiperidin-4-yl)oxyphenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone?
The canonical SMILES for [4-(1-cyclopropylsulfonylpiperidin-4-yl)oxyphenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone is O=C(c1ccc(OC2CCN(S(=O)(=O)C3CC3)CC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12.
What is the InChIKey of [4-(1-cyclopropylsulfonylpiperidin-4-yl)oxyphenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone?
The InChIKey is MFUANRKYYGGSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO6S2/c31-20-5-1-19(2-6-20)29-27(25-12-7-21(32)17-26(25)37-29)28(33)18-3-8-22(9-4-18)36-23-13-15-30(16-14-23)38(34,35)24-10-11-24/h1-9,12,17,23-24,31-32H,10-11,13-16H2.
What are the key properties of [4-(1-cyclopropylsulfonylpiperidin-4-yl)oxyphenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone?
[4-(1-cyclopropylsulfonylpiperidin-4-yl)oxyphenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone has a molecular weight of 549.67 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-cyclopropylsulfonylpiperidin-4-yl)oxyphenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone is sourced from PubChem (CID 175470067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).