(E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enal

C27H22O4S — CID 129228137

IUPAC(E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enal
SMILESCOc1ccc2c(Oc3ccc(/C=C/C=O)cc3)c(C(=O)c3c(C)cccc3C)sc2c1
InChIInChI=1S/C27H22O4S/c1-17-6-4-7-18(2)24(17)25(29)27-26(22-14-13-21(30-3)16-23(22)32-27)31-20-11-9-19(10-12-20)8-5-15-28/h4-16H,1-3H3/b8-5+
InChIKeyTWMYPXHOMZWORM-VMPITWQZSA-N
MW442.54 g/mol
LogP6.76
Rot. Bonds7

About (E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enal

(E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enal (PubChem CID 129228137) has the molecular formula C27H22O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is (E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enal
PubChem CID129228137
Molecular FormulaC27H22O4S
Molecular Weight442.54 g/mol
Exact Mass442.12
IUPAC Name(E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enal
SMILESCOc1ccc2c(Oc3ccc(/C=C/C=O)cc3)c(C(=O)c3c(C)cccc3C)sc2c1
InChIInChI=1S/C27H22O4S/c1-17-6-4-7-18(2)24(17)25(29)27-26(22-14-13-21(30-3)16-23(22)32-27)31-20-11-9-19(10-12-20)8-5-15-28/h4-16H,1-3H3/b8-5+
InChIKeyTWMYPXHOMZWORM-VMPITWQZSA-N
XLogP6.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enal with MolForge

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Related Compounds

methyl (E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
CID 129224171
[(E)-2-[4-[[6-methoxy-2-(2,4,6-trimethylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate
CID 129221104
(E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 129205523
6-[[6-methoxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]naphthalene-2-carbaldehyde
CID 129228140
(2,4-dimethylphenyl)-[6-methoxy-3-[4-[(E)-prop-1-enyl]phenoxy]-1-benzothiophen-2-yl]methanone
CID 129221155
[(E)-2-[4-[[2-(2,4-dimethylbenzoyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate
CID 129221118
(E)-3-[4-[[2-[difluoro-(4-fluoro-2-methylphenyl)methyl]-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enal
CID 129228239
(2-chloro-4-fluorophenyl)-[6-methoxy-3-[4-[(E)-prop-1-enyl]phenoxy]-1-benzothiophen-2-yl]methanone
CID 129221183
(4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-(4-hydroxyphenoxy)-1-benzothiophen-2-yl]methanone
CID 153334498
[6-methoxy-3-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone
CID 159528989
(E)-3-[4-[[6-hydroxy-2-(4-methylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 159909502
tert-butyl (E)-3-[4-[[2-(3,5-dimethylphenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
CID 90343094

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enal?
The IUPAC name of (E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enal (CID 129228137) is (E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enal.
What is the SMILES notation for (E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enal?
The canonical SMILES for (E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enal is COc1ccc2c(Oc3ccc(/C=C/C=O)cc3)c(C(=O)c3c(C)cccc3C)sc2c1.
What is the InChIKey of (E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enal?
The InChIKey is TWMYPXHOMZWORM-VMPITWQZSA-N. The full InChI is InChI=1S/C27H22O4S/c1-17-6-4-7-18(2)24(17)25(29)27-26(22-14-13-21(30-3)16-23(22)32-27)31-20-11-9-19(10-12-20)8-5-15-28/h4-16H,1-3H3/b8-5+.
What are the key properties of (E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enal?
(E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enal has a molecular weight of 442.54 g/mol, XLogP of 6.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enal is sourced from PubChem (CID 129228137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).