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

C21H13BrO3S — CID 172916345

IUPAC(3-bromophenyl)-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone
SMILESO=C(c1cccc(Br)c1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIInChI=1S/C21H13BrO3S/c22-14-3-1-2-13(10-14)20(25)19-17-9-8-16(24)11-18(17)26-21(19)12-4-6-15(23)7-5-12/h1-11,23-24H
InChIKeyFZTODPPHGNNGPG-UHFFFAOYSA-N
MW425.30 g/mol
LogP5.97
Rot. Bonds3

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

(3-bromophenyl)-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone (PubChem CID 172916345) has the molecular formula C21H13BrO3S and a molecular weight of 425.30 g/mol. Its IUPAC name is (3-bromophenyl)-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone.

Molecular Properties

Compound Name(3-bromophenyl)-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone
PubChem CID172916345
Molecular FormulaC21H13BrO3S
Molecular Weight425.30 g/mol
Exact Mass423.98
IUPAC Name(3-bromophenyl)-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone
SMILESO=C(c1cccc(Br)c1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIInChI=1S/C21H13BrO3S/c22-14-3-1-2-13(10-14)20(25)19-17-9-8-16(24)11-18(17)26-21(19)12-4-6-15(23)7-5-12/h1-11,23-24H
InChIKeyFZTODPPHGNNGPG-UHFFFAOYSA-N
XLogP5.97
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.30
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-Hydroxyphenyl)-3-(4-Hydroxybenzoyl)-6-Hydroxybenzo[b]thiophene
CID 9863785
[3-(4-Fluorophenyl)-6-hydroxy-1-benzothiophen-2-yl]-(4-hydroxyphenyl)methanone
CID 127038229
Cyclohexyl-[3-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-2-yl]methanone
CID 127042277
[2-(4-Hydroxyphenyl)-6-hydroxybenzo[b]thien-3-yl][4-methylphenyl]methanone
CID 17760561
[2-(4-Fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 73774965
[3-(4-Fluorophenyl)-6-hydroxy-1-benzothiophen-2-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 73774966
Cyclopropyl-[3-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-2-yl]methanone
CID 73775123
(4-Ethynylphenyl)-[3-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-2-yl]methanone
CID 73775278
[3-(4-Fluorophenyl)-6-hydroxy-1-benzothiophen-2-yl]-(4-methylphenyl)methanone
CID 73775280
(6-Hydroxy-1-benzothiophen-2-yl)-(3-hydroxyphenyl)methanone
CID 122194419
(4-Fluorophenyl)-[3-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-2-yl]methanone
CID 127042898
(E)-3-(1-benzothiophen-3-yl)-1-(3,5-dibromo-2-hydroxyphenyl)prop-2-en-1-one
CID 166629304

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone?
The IUPAC name of (3-bromophenyl)-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone (CID 172916345) is (3-bromophenyl)-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone.
What is the SMILES notation for (3-bromophenyl)-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone?
The canonical SMILES for (3-bromophenyl)-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone is O=C(c1cccc(Br)c1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12.
What is the InChIKey of (3-bromophenyl)-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone?
The InChIKey is FZTODPPHGNNGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrO3S/c22-14-3-1-2-13(10-14)20(25)19-17-9-8-16(24)11-18(17)26-21(19)12-4-6-15(23)7-5-12/h1-11,23-24H.
What are the key properties of (3-bromophenyl)-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone?
(3-bromophenyl)-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone has a molecular weight of 425.30 g/mol, XLogP of 5.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone is sourced from PubChem (CID 172916345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).