(E)-4-[4-[2-(2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]but-3-en-2-one

C27H22O3S — CID 161188174

IUPAC(E)-4-[4-[2-(2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]but-3-en-2-one
SMILESCC(=O)/C=C/c1ccc(-c2c(C(=O)c3c(C)cccc3C)sc3cc(O)ccc23)cc1
InChIInChI=1S/C27H22O3S/c1-16-5-4-6-17(2)24(16)26(30)27-25(22-14-13-21(29)15-23(22)31-27)20-11-9-19(10-12-20)8-7-18(3)28/h4-15,29H,1-3H3/b8-7+
InChIKeyQSFKYSLCCWJNDZ-BQYQJAHWSA-N
MW426.54 g/mol
LogP6.72
Rot. Bonds5

About (E)-4-[4-[2-(2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]but-3-en-2-one

(E)-4-[4-[2-(2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]but-3-en-2-one (PubChem CID 161188174) has the molecular formula C27H22O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is (E)-4-[4-[2-(2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[4-[2-(2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]but-3-en-2-one
PubChem CID161188174
Molecular FormulaC27H22O3S
Molecular Weight426.54 g/mol
Exact Mass426.13
IUPAC Name(E)-4-[4-[2-(2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]but-3-en-2-one
SMILESCC(=O)/C=C/c1ccc(-c2c(C(=O)c3c(C)cccc3C)sc3cc(O)ccc23)cc1
InChIInChI=1S/C27H22O3S/c1-16-5-4-6-17(2)24(16)26(30)27-25(22-14-13-21(29)15-23(22)31-27)20-11-9-19(10-12-20)8-7-18(3)28/h4-15,29H,1-3H3/b8-7+
InChIKeyQSFKYSLCCWJNDZ-BQYQJAHWSA-N
XLogP6.72
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.54
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[6-hydroxy-2-(2-hydroxy-6-methylbenzoyl)-1-benzothiophen-3-yl]phenyl]prop-2-enoic acid
CID 158968057
(E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 129205523
methyl (E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
CID 129224171
2-[4-[6-hydroxy-2-(2,4,6-trimethylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid
CID 157173109
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
4-(4-hydroxyphenyl)but-3-en-2-one
CID 159706417
5-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]thiophene-2-carboxylic acid
CID 139404172
(E)-3-[4-[2-(4-chloro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenoxy]prop-2-enoic acid
CID 139403980
(Z)-4-(3-hydroxyphenyl)but-3-en-2-one
CID 97304849
(E)-3-[4-[[6-hydroxy-2-(4-methylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 159909502
(E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enal
CID 129228137
[3-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone
CID 139404105

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[2-(2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]but-3-en-2-one?
The IUPAC name of (E)-4-[4-[2-(2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]but-3-en-2-one (CID 161188174) is (E)-4-[4-[2-(2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[4-[2-(2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]but-3-en-2-one?
The canonical SMILES for (E)-4-[4-[2-(2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]but-3-en-2-one is CC(=O)/C=C/c1ccc(-c2c(C(=O)c3c(C)cccc3C)sc3cc(O)ccc23)cc1.
What is the InChIKey of (E)-4-[4-[2-(2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]but-3-en-2-one?
The InChIKey is QSFKYSLCCWJNDZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C27H22O3S/c1-16-5-4-6-17(2)24(16)26(30)27-25(22-14-13-21(29)15-23(22)31-27)20-11-9-19(10-12-20)8-7-18(3)28/h4-15,29H,1-3H3/b8-7+.
What are the key properties of (E)-4-[4-[2-(2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]but-3-en-2-one?
(E)-4-[4-[2-(2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]but-3-en-2-one has a molecular weight of 426.54 g/mol, XLogP of 6.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[2-(2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]but-3-en-2-one is sourced from PubChem (CID 161188174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).