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

C24H19NO4S — CID 86730685

IUPAC(E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]prop-2-enoic acid
SMILESCN(c1ccc(/C=C/C(=O)O)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIInChI=1S/C24H19NO4S/c1-25(17-7-2-15(3-8-17)4-13-22(28)29)23-20-12-11-19(27)14-21(20)30-24(23)16-5-9-18(26)10-6-16/h2-14,26-27H,1H3,(H,28,29)/b13-4+
InChIKeyYBOJGPZJNMJSJA-YIXHJXPBSA-N
MW417.49 g/mol
LogP5.85
Rot. Bonds5

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

(E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]prop-2-enoic acid (PubChem CID 86730685) has the molecular formula C24H19NO4S and a molecular weight of 417.49 g/mol. Its IUPAC name is (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]prop-2-enoic acid
PubChem CID86730685
Molecular FormulaC24H19NO4S
Molecular Weight417.49 g/mol
Exact Mass417.10
IUPAC Name(E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]prop-2-enoic acid
SMILESCN(c1ccc(/C=C/C(=O)O)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIInChI=1S/C24H19NO4S/c1-25(17-7-2-15(3-8-17)4-13-22(28)29)23-20-12-11-19(27)14-21(20)30-24(23)16-5-9-18(26)10-6-16/h2-14,26-27H,1H3,(H,28,29)/b13-4+
InChIKeyYBOJGPZJNMJSJA-YIXHJXPBSA-N
XLogP5.85
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.49
LogP ≤ 55.85
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]prop-2-enoic acid (CID 86730685) is (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]prop-2-enoic acid is CN(c1ccc(/C=C/C(=O)O)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12.
What is the InChIKey of (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]prop-2-enoic acid?
The InChIKey is YBOJGPZJNMJSJA-YIXHJXPBSA-N. The full InChI is InChI=1S/C24H19NO4S/c1-25(17-7-2-15(3-8-17)4-13-22(28)29)23-20-12-11-19(27)14-21(20)30-24(23)16-5-9-18(26)10-6-16/h2-14,26-27H,1H3,(H,28,29)/b13-4+.
What are the key properties of (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]prop-2-enoic acid has a molecular weight of 417.49 g/mol, XLogP of 5.85, 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-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 86730685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).