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

C25H21NO4S — CID 90342858

IUPAC(E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]amino]phenyl]prop-2-enoic acid
SMILESCOc1ccc(-c2sc3cc(OC)ccc3c2Nc2ccc(/C=C/C(=O)O)cc2)cc1
InChIInChI=1S/C25H21NO4S/c1-29-19-10-6-17(7-11-19)25-24(21-13-12-20(30-2)15-22(21)31-25)26-18-8-3-16(4-9-18)5-14-23(27)28/h3-15,26H,1-2H3,(H,27,28)/b14-5+
InChIKeyLKENSVJRJCVVTG-LHHJGKSTSA-N
MW431.51 g/mol
LogP6.43
Rot. Bonds7

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

(E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]amino]phenyl]prop-2-enoic acid (PubChem CID 90342858) has the molecular formula C25H21NO4S and a molecular weight of 431.51 g/mol. Its IUPAC name is (E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]amino]phenyl]prop-2-enoic acid
PubChem CID90342858
Molecular FormulaC25H21NO4S
Molecular Weight431.51 g/mol
Exact Mass431.12
IUPAC Name(E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]amino]phenyl]prop-2-enoic acid
SMILESCOc1ccc(-c2sc3cc(OC)ccc3c2Nc2ccc(/C=C/C(=O)O)cc2)cc1
InChIInChI=1S/C25H21NO4S/c1-29-19-10-6-17(7-11-19)25-24(21-13-12-20(30-2)15-22(21)31-25)26-18-8-3-16(4-9-18)5-14-23(27)28/h3-15,26H,1-2H3,(H,27,28)/b14-5+
InChIKeyLKENSVJRJCVVTG-LHHJGKSTSA-N
XLogP6.43
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.51
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]amino]phenyl]prop-2-enoic acid (CID 90342858) is (E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]amino]phenyl]prop-2-enoic acid is COc1ccc(-c2sc3cc(OC)ccc3c2Nc2ccc(/C=C/C(=O)O)cc2)cc1.
What is the InChIKey of (E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]amino]phenyl]prop-2-enoic acid?
The InChIKey is LKENSVJRJCVVTG-LHHJGKSTSA-N. The full InChI is InChI=1S/C25H21NO4S/c1-29-19-10-6-17(7-11-19)25-24(21-13-12-20(30-2)15-22(21)31-25)26-18-8-3-16(4-9-18)5-14-23(27)28/h3-15,26H,1-2H3,(H,27,28)/b14-5+.
What are the key properties of (E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]amino]phenyl]prop-2-enoic acid has a molecular weight of 431.51 g/mol, XLogP of 6.43, 7 rotatable bonds, 2 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]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 90342858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).