(E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]prop-2-enoic acid

C26H23NO4S — CID 90342903

IUPAC(E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]prop-2-enoic acid
SMILESCOc1ccc(-c2sc3cc(OC)ccc3c2N(C)c2ccc(/C=C/C(=O)O)cc2)cc1
InChIInChI=1S/C26H23NO4S/c1-27(19-9-4-17(5-10-19)6-15-24(28)29)25-22-14-13-21(31-3)16-23(22)32-26(25)18-7-11-20(30-2)12-8-18/h4-16H,1-3H3,(H,28,29)/b15-6+
InChIKeyXPRFZYHBTXDMNP-GIDUJCDVSA-N
MW445.54 g/mol
LogP6.45
Rot. Bonds7

About (E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]prop-2-enoic acid

(E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]prop-2-enoic acid (PubChem CID 90342903) has the molecular formula C26H23NO4S and a molecular weight of 445.54 g/mol. Its IUPAC name is (E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]prop-2-enoic acid
PubChem CID90342903
Molecular FormulaC26H23NO4S
Molecular Weight445.54 g/mol
Exact Mass445.13
IUPAC Name(E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]prop-2-enoic acid
SMILESCOc1ccc(-c2sc3cc(OC)ccc3c2N(C)c2ccc(/C=C/C(=O)O)cc2)cc1
InChIInChI=1S/C26H23NO4S/c1-27(19-9-4-17(5-10-19)6-15-24(28)29)25-22-14-13-21(31-3)16-23(22)32-26(25)18-7-11-20(30-2)12-8-18/h4-16H,1-3H3,(H,28,29)/b15-6+
InChIKeyXPRFZYHBTXDMNP-GIDUJCDVSA-N
XLogP6.45
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.54
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]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-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]prop-2-enoic acid (CID 90342903) is (E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]prop-2-enoic acid is COc1ccc(-c2sc3cc(OC)ccc3c2N(C)c2ccc(/C=C/C(=O)O)cc2)cc1.
What is the InChIKey of (E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]prop-2-enoic acid?
The InChIKey is XPRFZYHBTXDMNP-GIDUJCDVSA-N. The full InChI is InChI=1S/C26H23NO4S/c1-27(19-9-4-17(5-10-19)6-15-24(28)29)25-22-14-13-21(31-3)16-23(22)32-26(25)18-7-11-20(30-2)12-8-18/h4-16H,1-3H3,(H,28,29)/b15-6+.
What are the key properties of (E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]prop-2-enoic acid has a molecular weight of 445.54 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 90342903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).