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

C25H17ClO5S — CID 139403980

IUPAC(E)-3-[4-[2-(4-chloro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenoxy]prop-2-enoic acid
SMILESCc1cc(Cl)ccc1C(=O)c1sc2cc(O)ccc2c1-c1ccc(O/C=C/C(=O)O)cc1
InChIInChI=1S/C25H17ClO5S/c1-14-12-16(26)4-8-19(14)24(30)25-23(20-9-5-17(27)13-21(20)32-25)15-2-6-18(7-3-15)31-11-10-22(28)29/h2-13,27H,1H3,(H,28,29)/b11-10+
InChIKeyBGVUEFSJUGWNDB-ZHACJKMWSA-N
MW464.93 g/mol
LogP6.44
Rot. Bonds6

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

(E)-3-[4-[2-(4-chloro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenoxy]prop-2-enoic acid (PubChem CID 139403980) has the molecular formula C25H17ClO5S and a molecular weight of 464.93 g/mol. Its IUPAC name is (E)-3-[4-[2-(4-chloro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenoxy]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[2-(4-chloro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenoxy]prop-2-enoic acid
PubChem CID139403980
Molecular FormulaC25H17ClO5S
Molecular Weight464.93 g/mol
Exact Mass464.05
IUPAC Name(E)-3-[4-[2-(4-chloro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenoxy]prop-2-enoic acid
SMILESCc1cc(Cl)ccc1C(=O)c1sc2cc(O)ccc2c1-c1ccc(O/C=C/C(=O)O)cc1
InChIInChI=1S/C25H17ClO5S/c1-14-12-16(26)4-8-19(14)24(30)25-23(20-9-5-17(27)13-21(20)32-25)15-2-6-18(7-3-15)31-11-10-22(28)29/h2-13,27H,1H3,(H,28,29)/b11-10+
InChIKeyBGVUEFSJUGWNDB-ZHACJKMWSA-N
XLogP6.44
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.93
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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
[3-(4-ethenoxyphenyl)-6-hydroxy-1-benzothiophen-2-yl]-(3-fluoro-5-methylphenyl)methanone
CID 159332548
[3-[4-(4-amino-1,3-thiazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-[2-methyl-4-(trifluoromethoxy)phenyl]methanone
CID 139404083
(E)-4-[4-[2-(2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]but-3-en-2-one
CID 161188174
(3-chloro-6-hydroxy-1-benzothiophen-2-yl)-(2-methylphenyl)methanone
CID 139391922
[6-hydroxy-3-[4-[2-(methylamino)ethoxy]phenyl]-1-benzothiophen-2-yl]-phenylmethanone
CID 140896393
(E)-3-[4-[[6-hydroxy-2-(4-methylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 159909502
[6-hydroxy-3-(2-methylphenyl)-1-benzothiophen-2-yl]-(4-methoxyphenyl)methanone
CID 67599570
(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
[6-hydroxy-3-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-(2-methylphenyl)methanone;[6-hydroxy-3-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-(4-methylphenyl)methanone;[6-hydroxy-3-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-phenylmethanone
CID 158662486
2-[4-[2-(5-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid
CID 139403857
2-[4-[6-hydroxy-2-(4-methylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid
CID 157316029

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-(4-chloro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenoxy]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[2-(4-chloro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenoxy]prop-2-enoic acid (CID 139403980) is (E)-3-[4-[2-(4-chloro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenoxy]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[2-(4-chloro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenoxy]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[2-(4-chloro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenoxy]prop-2-enoic acid is Cc1cc(Cl)ccc1C(=O)c1sc2cc(O)ccc2c1-c1ccc(O/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[2-(4-chloro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenoxy]prop-2-enoic acid?
The InChIKey is BGVUEFSJUGWNDB-ZHACJKMWSA-N. The full InChI is InChI=1S/C25H17ClO5S/c1-14-12-16(26)4-8-19(14)24(30)25-23(20-9-5-17(27)13-21(20)32-25)15-2-6-18(7-3-15)31-11-10-22(28)29/h2-13,27H,1H3,(H,28,29)/b11-10+.
What are the key properties of (E)-3-[4-[2-(4-chloro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenoxy]prop-2-enoic acid?
(E)-3-[4-[2-(4-chloro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenoxy]prop-2-enoic acid has a molecular weight of 464.93 g/mol, XLogP of 6.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-(4-chloro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenoxy]prop-2-enoic acid is sourced from PubChem (CID 139403980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).