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

C25H18O5S — CID 129205487

IUPAC(E)-3-[4-[[6-hydroxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESCc1ccccc1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C25H18O5S/c1-15-4-2-3-5-19(15)23(29)25-24(20-12-9-17(26)14-21(20)31-25)30-18-10-6-16(7-11-18)8-13-22(27)28/h2-14,26H,1H3,(H,27,28)/b13-8+
InChIKeyFXDNMIHYFCBOCB-MDWZMJQESA-N
MW430.48 g/mol
LogP6.04
Rot. Bonds6

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

(E)-3-[4-[[6-hydroxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (PubChem CID 129205487) has the molecular formula C25H18O5S and a molecular weight of 430.48 g/mol. Its IUPAC name is (E)-3-[4-[[6-hydroxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[6-hydroxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
PubChem CID129205487
Molecular FormulaC25H18O5S
Molecular Weight430.48 g/mol
Exact Mass430.09
IUPAC Name(E)-3-[4-[[6-hydroxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESCc1ccccc1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C25H18O5S/c1-15-4-2-3-5-19(15)23(29)25-24(20-12-9-17(26)14-21(20)31-25)30-18-10-6-16(7-11-18)8-13-22(27)28/h2-14,26H,1H3,(H,27,28)/b13-8+
InChIKeyFXDNMIHYFCBOCB-MDWZMJQESA-N
XLogP6.04
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.48
LogP ≤ 56.04
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-hydroxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[6-hydroxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (CID 129205487) is (E)-3-[4-[[6-hydroxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[6-hydroxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[6-hydroxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is Cc1ccccc1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[[6-hydroxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The InChIKey is FXDNMIHYFCBOCB-MDWZMJQESA-N. The full InChI is InChI=1S/C25H18O5S/c1-15-4-2-3-5-19(15)23(29)25-24(20-12-9-17(26)14-21(20)31-25)30-18-10-6-16(7-11-18)8-13-22(27)28/h2-14,26H,1H3,(H,27,28)/b13-8+.
What are the key properties of (E)-3-[4-[[6-hydroxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
(E)-3-[4-[[6-hydroxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid has a molecular weight of 430.48 g/mol, XLogP of 6.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[6-hydroxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 129205487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).