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

C27H25NO3S — CID 118574938

IUPAC(E)-3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]prop-2-enoic acid
SMILESCC(C)c1ccccc1-c1sc2cc(O)ccc2c1N(C)c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C27H25NO3S/c1-17(2)21-6-4-5-7-22(21)27-26(23-14-13-20(29)16-24(23)32-27)28(3)19-11-8-18(9-12-19)10-15-25(30)31/h4-17,29H,1-3H3,(H,30,31)/b15-10+
InChIKeyDVBAQWAYVHUNHC-XNTDXEJSSA-N
MW443.57 g/mol
LogP7.26
Rot. Bonds6

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

(E)-3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]prop-2-enoic acid (PubChem CID 118574938) has the molecular formula C27H25NO3S and a molecular weight of 443.57 g/mol. Its IUPAC name is (E)-3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]prop-2-enoic acid
PubChem CID118574938
Molecular FormulaC27H25NO3S
Molecular Weight443.57 g/mol
Exact Mass443.16
IUPAC Name(E)-3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]prop-2-enoic acid
SMILESCC(C)c1ccccc1-c1sc2cc(O)ccc2c1N(C)c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C27H25NO3S/c1-17(2)21-6-4-5-7-22(21)27-26(23-14-13-20(29)16-24(23)32-27)28(3)19-11-8-18(9-12-19)10-15-25(30)31/h4-17,29H,1-3H3,(H,30,31)/b15-10+
InChIKeyDVBAQWAYVHUNHC-XNTDXEJSSA-N
XLogP7.26
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.57
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-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-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]prop-2-enoic acid (CID 118574938) is (E)-3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]prop-2-enoic acid is CC(C)c1ccccc1-c1sc2cc(O)ccc2c1N(C)c1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]prop-2-enoic acid?
The InChIKey is DVBAQWAYVHUNHC-XNTDXEJSSA-N. The full InChI is InChI=1S/C27H25NO3S/c1-17(2)21-6-4-5-7-22(21)27-26(23-14-13-20(29)16-24(23)32-27)28(3)19-11-8-18(9-12-19)10-15-25(30)31/h4-17,29H,1-3H3,(H,30,31)/b15-10+.
What are the key properties of (E)-3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]prop-2-enoic acid has a molecular weight of 443.57 g/mol, XLogP of 7.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 118574938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).