2,7-dihydroxy-9-[3-(2-piperidin-1-ylethoxy)phenyl]indeno[1,2-b][1]benzothiol-10-one

C28H25NO4S — CID 11812729

IUPAC2,7-dihydroxy-9-[3-(2-piperidin-1-ylethoxy)phenyl]indeno[1,2-b][1]benzothiol-10-one
SMILESO=C1c2cc(O)ccc2-c2sc3cc(O)cc(-c4cccc(OCCN5CCCCC5)c4)c3c21
InChIInChI=1S/C28H25NO4S/c30-18-7-8-21-23(14-18)27(32)26-25-22(15-19(31)16-24(25)34-28(21)26)17-5-4-6-20(13-17)33-12-11-29-9-2-1-3-10-29/h4-8,13-16,30-31H,1-3,9-12H2
InChIKeyZMZSUFWJYHZMSM-UHFFFAOYSA-N
MW471.58 g/mol
LogP6.06
Rot. Bonds5

About 2,7-dihydroxy-9-[3-(2-piperidin-1-ylethoxy)phenyl]indeno[1,2-b][1]benzothiol-10-one

2,7-dihydroxy-9-[3-(2-piperidin-1-ylethoxy)phenyl]indeno[1,2-b][1]benzothiol-10-one (PubChem CID 11812729) has the molecular formula C28H25NO4S and a molecular weight of 471.58 g/mol. Its IUPAC name is 2,7-dihydroxy-9-[3-(2-piperidin-1-ylethoxy)phenyl]indeno[1,2-b][1]benzothiol-10-one.

Molecular Properties

Compound Name2,7-dihydroxy-9-[3-(2-piperidin-1-ylethoxy)phenyl]indeno[1,2-b][1]benzothiol-10-one
PubChem CID11812729
Molecular FormulaC28H25NO4S
Molecular Weight471.58 g/mol
Exact Mass471.15
IUPAC Name2,7-dihydroxy-9-[3-(2-piperidin-1-ylethoxy)phenyl]indeno[1,2-b][1]benzothiol-10-one
SMILESO=C1c2cc(O)ccc2-c2sc3cc(O)cc(-c4cccc(OCCN5CCCCC5)c4)c3c21
InChIInChI=1S/C28H25NO4S/c30-18-7-8-21-23(14-18)27(32)26-25-22(15-19(31)16-24(25)34-28(21)26)17-5-4-6-20(13-17)33-12-11-29-9-2-1-3-10-29/h4-8,13-16,30-31H,1-3,9-12H2
InChIKeyZMZSUFWJYHZMSM-UHFFFAOYSA-N
XLogP6.06
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.58
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-5-ol
CID 53301526
2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;hydrochloride
CID 70272731
1-[2-(3-phenylphenoxy)ethyl]piperidine
CID 58483782
bis[2-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 142717327
2-fluoro-9-hydroxy-6-[4-(2-piperidin-1-ylethoxy)phenyl]indeno[1,2-c]quinolin-11-one
CID 46228303
bis([6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone);dihydrochloride
CID 173469458
3-(3-pyrrolidin-1-ylpropoxy)phenol
CID 61494316
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;methanesulfonic acid
CID 87430017
6-(2-piperidin-1-ylethoxy)-14-tri(propan-2-yl)silyloxy-10-[4-tri(propan-2-yl)silyloxyphenyl]-11-thiatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),3,5,9,12,14-heptaen-8-one
CID 10865641
3-[2-(azocan-1-yl)ethoxy]benzoic acid
CID 43532593
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;phosphoric acid
CID 87443248
ethane;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;propane
CID 142962762

Frequently Asked Questions

What is the IUPAC name of 2,7-dihydroxy-9-[3-(2-piperidin-1-ylethoxy)phenyl]indeno[1,2-b][1]benzothiol-10-one?
The IUPAC name of 2,7-dihydroxy-9-[3-(2-piperidin-1-ylethoxy)phenyl]indeno[1,2-b][1]benzothiol-10-one (CID 11812729) is 2,7-dihydroxy-9-[3-(2-piperidin-1-ylethoxy)phenyl]indeno[1,2-b][1]benzothiol-10-one.
What is the SMILES notation for 2,7-dihydroxy-9-[3-(2-piperidin-1-ylethoxy)phenyl]indeno[1,2-b][1]benzothiol-10-one?
The canonical SMILES for 2,7-dihydroxy-9-[3-(2-piperidin-1-ylethoxy)phenyl]indeno[1,2-b][1]benzothiol-10-one is O=C1c2cc(O)ccc2-c2sc3cc(O)cc(-c4cccc(OCCN5CCCCC5)c4)c3c21.
What is the InChIKey of 2,7-dihydroxy-9-[3-(2-piperidin-1-ylethoxy)phenyl]indeno[1,2-b][1]benzothiol-10-one?
The InChIKey is ZMZSUFWJYHZMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO4S/c30-18-7-8-21-23(14-18)27(32)26-25-22(15-19(31)16-24(25)34-28(21)26)17-5-4-6-20(13-17)33-12-11-29-9-2-1-3-10-29/h4-8,13-16,30-31H,1-3,9-12H2.
What are the key properties of 2,7-dihydroxy-9-[3-(2-piperidin-1-ylethoxy)phenyl]indeno[1,2-b][1]benzothiol-10-one?
2,7-dihydroxy-9-[3-(2-piperidin-1-ylethoxy)phenyl]indeno[1,2-b][1]benzothiol-10-one has a molecular weight of 471.58 g/mol, XLogP of 6.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dihydroxy-9-[3-(2-piperidin-1-ylethoxy)phenyl]indeno[1,2-b][1]benzothiol-10-one is sourced from PubChem (CID 11812729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).