6-[[6-methoxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]naphthalene-2-carbaldehyde

C28H20O4S — CID 129228140

IUPAC6-[[6-methoxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]naphthalene-2-carbaldehyde
SMILESCOc1ccc2c(Oc3ccc4cc(C=O)ccc4c3)c(C(=O)c3ccccc3C)sc2c1
InChIInChI=1S/C28H20O4S/c1-17-5-3-4-6-23(17)26(30)28-27(24-12-11-21(31-2)15-25(24)33-28)32-22-10-9-19-13-18(16-29)7-8-20(19)14-22/h3-16H,1-2H3
InChIKeyRXRCYNDVAICALV-UHFFFAOYSA-N
MW452.53 g/mol
LogP7.21
Rot. Bonds6

About 6-[[6-methoxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]naphthalene-2-carbaldehyde

6-[[6-methoxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]naphthalene-2-carbaldehyde (PubChem CID 129228140) has the molecular formula C28H20O4S and a molecular weight of 452.53 g/mol. Its IUPAC name is 6-[[6-methoxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]naphthalene-2-carbaldehyde.

Molecular Properties

Compound Name6-[[6-methoxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]naphthalene-2-carbaldehyde
PubChem CID129228140
Molecular FormulaC28H20O4S
Molecular Weight452.53 g/mol
Exact Mass452.11
IUPAC Name6-[[6-methoxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]naphthalene-2-carbaldehyde
SMILESCOc1ccc2c(Oc3ccc4cc(C=O)ccc4c3)c(C(=O)c3ccccc3C)sc2c1
InChIInChI=1S/C28H20O4S/c1-17-5-3-4-6-23(17)26(30)28-27(24-12-11-21(31-2)15-25(24)33-28)32-22-10-9-19-13-18(16-29)7-8-20(19)14-22/h3-16H,1-2H3
InChIKeyRXRCYNDVAICALV-UHFFFAOYSA-N
XLogP7.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.53
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,4-dimethylphenyl)-[6-methoxy-3-[4-[(E)-prop-1-enyl]phenoxy]-1-benzothiophen-2-yl]methanone
CID 129221155
(E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enal
CID 129228137
[(E)-2-[4-[[2-(2,4-dimethylbenzoyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate
CID 129221118
[(E)-2-[4-[[6-methoxy-2-(2,4,6-trimethylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate
CID 129221104
bis([(E)-2-[4-[[6-hydroxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate);[(E)-2-[4-[[6-hydroxy-2-(3-methylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate;[(E)-2-[4-[[6-hydroxy-2-(4-methylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate
CID 160644892
(2-chloro-4-fluorophenyl)-[6-methoxy-3-[4-[(E)-prop-1-enyl]phenoxy]-1-benzothiophen-2-yl]methanone
CID 129221183
[(E)-2-[4-[[6-hydroxy-2-(2-hydroxybenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate
CID 129221097
methyl (E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
CID 129224171
methyl (E)-3-[4-[[2-(2-ethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
CID 129224095
methyl (E)-3-[4-[[6-fluoro-2-(2-propan-2-ylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
CID 167440137
(E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 129205523
[3-[4-[2-(ethylamino)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2-methylphenyl)methanone;[3-[4-[2-(ethylamino)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone
CID 158334373

Frequently Asked Questions

What is the IUPAC name of 6-[[6-methoxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]naphthalene-2-carbaldehyde?
The IUPAC name of 6-[[6-methoxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]naphthalene-2-carbaldehyde (CID 129228140) is 6-[[6-methoxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]naphthalene-2-carbaldehyde.
What is the SMILES notation for 6-[[6-methoxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]naphthalene-2-carbaldehyde?
The canonical SMILES for 6-[[6-methoxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]naphthalene-2-carbaldehyde is COc1ccc2c(Oc3ccc4cc(C=O)ccc4c3)c(C(=O)c3ccccc3C)sc2c1.
What is the InChIKey of 6-[[6-methoxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]naphthalene-2-carbaldehyde?
The InChIKey is RXRCYNDVAICALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20O4S/c1-17-5-3-4-6-23(17)26(30)28-27(24-12-11-21(31-2)15-25(24)33-28)32-22-10-9-19-13-18(16-29)7-8-20(19)14-22/h3-16H,1-2H3.
What are the key properties of 6-[[6-methoxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]naphthalene-2-carbaldehyde?
6-[[6-methoxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]naphthalene-2-carbaldehyde has a molecular weight of 452.53 g/mol, XLogP of 7.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-methoxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]naphthalene-2-carbaldehyde is sourced from PubChem (CID 129228140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).