(E)-3-[4-[6-hydroxy-2-(2-hydroxy-6-methylbenzoyl)-1-benzothiophen-3-yl]phenyl]prop-2-enoic acid

C25H18O5S — CID 158968057

IUPAC(E)-3-[4-[6-hydroxy-2-(2-hydroxy-6-methylbenzoyl)-1-benzothiophen-3-yl]phenyl]prop-2-enoic acid
SMILESCc1cccc(O)c1C(=O)c1sc2cc(O)ccc2c1-c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C25H18O5S/c1-14-3-2-4-19(27)22(14)24(30)25-23(18-11-10-17(26)13-20(18)31-25)16-8-5-15(6-9-16)7-12-21(28)29/h2-13,26-27H,1H3,(H,28,29)/b12-7+
InChIKeyARLMFYCJBKAXFF-KPKJPENVSA-N
MW430.48 g/mol
LogP5.62
Rot. Bonds5

About (E)-3-[4-[6-hydroxy-2-(2-hydroxy-6-methylbenzoyl)-1-benzothiophen-3-yl]phenyl]prop-2-enoic acid

(E)-3-[4-[6-hydroxy-2-(2-hydroxy-6-methylbenzoyl)-1-benzothiophen-3-yl]phenyl]prop-2-enoic acid (PubChem CID 158968057) has the molecular formula C25H18O5S and a molecular weight of 430.48 g/mol. Its IUPAC name is (E)-3-[4-[6-hydroxy-2-(2-hydroxy-6-methylbenzoyl)-1-benzothiophen-3-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[6-hydroxy-2-(2-hydroxy-6-methylbenzoyl)-1-benzothiophen-3-yl]phenyl]prop-2-enoic acid
PubChem CID158968057
Molecular FormulaC25H18O5S
Molecular Weight430.48 g/mol
Exact Mass430.09
IUPAC Name(E)-3-[4-[6-hydroxy-2-(2-hydroxy-6-methylbenzoyl)-1-benzothiophen-3-yl]phenyl]prop-2-enoic acid
SMILESCc1cccc(O)c1C(=O)c1sc2cc(O)ccc2c1-c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C25H18O5S/c1-14-3-2-4-19(27)22(14)24(30)25-23(18-11-10-17(26)13-20(18)31-25)16-8-5-15(6-9-16)7-12-21(28)29/h2-13,26-27H,1H3,(H,28,29)/b12-7+
InChIKeyARLMFYCJBKAXFF-KPKJPENVSA-N
XLogP5.62
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.48
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[4-[2-(2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]but-3-en-2-one
CID 161188174
(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
(E)-3-[4-[[6-hydroxy-2-(4-methylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 159909502
(E)-3-[4-[2-(4-chloro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenoxy]prop-2-enoic acid
CID 139403980
5-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]thiophene-2-carboxylic acid
CID 139404172
2-[4-[6-hydroxy-2-(2,4,6-trimethylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid
CID 157173109
3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-3-methylphenyl]prop-2-enoic acid
CID 123281381
[6-hydroxy-3-[4-(3-hydroxyfuran-2-yl)phenyl]-1-benzothiophen-2-yl]-phenylmethanone
CID 139404109
[3-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone
CID 139404105
3-[4-(4-hydroxyphenyl)phenyl]prop-2-enoic acid
CID 68584496
(E)-3-[4-[[2-(3-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 78322698

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[6-hydroxy-2-(2-hydroxy-6-methylbenzoyl)-1-benzothiophen-3-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[6-hydroxy-2-(2-hydroxy-6-methylbenzoyl)-1-benzothiophen-3-yl]phenyl]prop-2-enoic acid (CID 158968057) is (E)-3-[4-[6-hydroxy-2-(2-hydroxy-6-methylbenzoyl)-1-benzothiophen-3-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[6-hydroxy-2-(2-hydroxy-6-methylbenzoyl)-1-benzothiophen-3-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[6-hydroxy-2-(2-hydroxy-6-methylbenzoyl)-1-benzothiophen-3-yl]phenyl]prop-2-enoic acid is Cc1cccc(O)c1C(=O)c1sc2cc(O)ccc2c1-c1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[6-hydroxy-2-(2-hydroxy-6-methylbenzoyl)-1-benzothiophen-3-yl]phenyl]prop-2-enoic acid?
The InChIKey is ARLMFYCJBKAXFF-KPKJPENVSA-N. The full InChI is InChI=1S/C25H18O5S/c1-14-3-2-4-19(27)22(14)24(30)25-23(18-11-10-17(26)13-20(18)31-25)16-8-5-15(6-9-16)7-12-21(28)29/h2-13,26-27H,1H3,(H,28,29)/b12-7+.
What are the key properties of (E)-3-[4-[6-hydroxy-2-(2-hydroxy-6-methylbenzoyl)-1-benzothiophen-3-yl]phenyl]prop-2-enoic acid?
(E)-3-[4-[6-hydroxy-2-(2-hydroxy-6-methylbenzoyl)-1-benzothiophen-3-yl]phenyl]prop-2-enoic acid has a molecular weight of 430.48 g/mol, XLogP of 5.62, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[6-hydroxy-2-(2-hydroxy-6-methylbenzoyl)-1-benzothiophen-3-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 158968057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).