(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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).