2-[4-[6-hydroxy-2-(2,4,6-trimethylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid

C28H24O4S — CID 157173109

IUPAC2-[4-[6-hydroxy-2-(2,4,6-trimethylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(C)c(C(=O)c2sc3cc(O)ccc3c2-c2ccc(C3CC3C(=O)O)cc2)c(C)c1
InChIInChI=1S/C28H24O4S/c1-14-10-15(2)24(16(3)11-14)26(30)27-25(20-9-8-19(29)12-23(20)33-27)18-6-4-17(5-7-18)21-13-22(21)28(31)32/h4-12,21-22,29H,13H2,1-3H3,(H,31,32)
InChIKeyVQOJLAHWDBRLJX-UHFFFAOYSA-N
MW456.56 g/mol
LogP6.62
Rot. Bonds5

About 2-[4-[6-hydroxy-2-(2,4,6-trimethylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid

2-[4-[6-hydroxy-2-(2,4,6-trimethylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 157173109) has the molecular formula C28H24O4S and a molecular weight of 456.56 g/mol. Its IUPAC name is 2-[4-[6-hydroxy-2-(2,4,6-trimethylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-[6-hydroxy-2-(2,4,6-trimethylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID157173109
Molecular FormulaC28H24O4S
Molecular Weight456.56 g/mol
Exact Mass456.14
IUPAC Name2-[4-[6-hydroxy-2-(2,4,6-trimethylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(C)c(C(=O)c2sc3cc(O)ccc3c2-c2ccc(C3CC3C(=O)O)cc2)c(C)c1
InChIInChI=1S/C28H24O4S/c1-14-10-15(2)24(16(3)11-14)26(30)27-25(20-9-8-19(29)12-23(20)33-27)18-6-4-17(5-7-18)21-13-22(21)28(31)32/h4-12,21-22,29H,13H2,1-3H3,(H,31,32)
InChIKeyVQOJLAHWDBRLJX-UHFFFAOYSA-N
XLogP6.62
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.56
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-(2,4-dihydroxy-6-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid;bis(2-[4-[6-hydroxy-2-(2-hydroxy-4,6-dimethylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid);2-[4-[6-hydroxy-2-(2-hydroxy-6-methylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid
CID 159556067
2-[4-[6-hydroxy-2-(4-methylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid
CID 157316029
2-[4-[2-(5-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid
CID 139403857
(E)-4-[4-[2-(2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]but-3-en-2-one
CID 161188174
(E)-3-[4-[6-hydroxy-2-(2-hydroxy-6-methylbenzoyl)-1-benzothiophen-3-yl]phenyl]prop-2-enoic acid
CID 158968057
(3,5-dimethylphenyl)-[6-hydroxy-3-[4-(4-hydroxy-1,3-thiazol-2-yl)phenyl]-1-benzothiophen-2-yl]methanone
CID 139403893
2-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 23423017
(4-chloro-2,6-dimethylphenyl)-[6-hydroxy-3-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]methanone;(2-chloro-4-fluorophenyl)-[6-hydroxy-3-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]methanone;[6-hydroxy-3-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone
CID 159599936
(1R)-2-(4-hydroxyphenyl)cyclopropane-1-carboxylic acid
CID 105437337
(5-fluoro-2-methylphenyl)-[6-hydroxy-3-[4-(4-hydroxy-1,3-thiazol-2-yl)phenyl]-1-benzothiophen-2-yl]methanone
CID 139403968
[3-(4-ethenoxyphenyl)-6-hydroxy-1-benzothiophen-2-yl]-(3-fluoro-5-methylphenyl)methanone
CID 159332548
[6-hydroxy-3-[4-(3-hydroxyfuran-2-yl)phenyl]-1-benzothiophen-2-yl]-phenylmethanone
CID 139404109

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-hydroxy-2-(2,4,6-trimethylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[4-[6-hydroxy-2-(2,4,6-trimethylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid (CID 157173109) is 2-[4-[6-hydroxy-2-(2,4,6-trimethylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[4-[6-hydroxy-2-(2,4,6-trimethylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[4-[6-hydroxy-2-(2,4,6-trimethylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid is Cc1cc(C)c(C(=O)c2sc3cc(O)ccc3c2-c2ccc(C3CC3C(=O)O)cc2)c(C)c1.
What is the InChIKey of 2-[4-[6-hydroxy-2-(2,4,6-trimethylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is VQOJLAHWDBRLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24O4S/c1-14-10-15(2)24(16(3)11-14)26(30)27-25(20-9-8-19(29)12-23(20)33-27)18-6-4-17(5-7-18)21-13-22(21)28(31)32/h4-12,21-22,29H,13H2,1-3H3,(H,31,32).
What are the key properties of 2-[4-[6-hydroxy-2-(2,4,6-trimethylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid?
2-[4-[6-hydroxy-2-(2,4,6-trimethylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 456.56 g/mol, XLogP of 6.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-hydroxy-2-(2,4,6-trimethylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 157173109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).