[4-methyl-2-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] 4-methoxybenzoate

C24H18O4S — CID 3725228

IUPAC[4-methyl-2-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C)cc2C=C2Sc3ccccc3C2=O)cc1
InChIInChI=1S/C24H18O4S/c1-15-7-12-20(28-24(26)16-8-10-18(27-2)11-9-16)17(13-15)14-22-23(25)19-5-3-4-6-21(19)29-22/h3-14H,1-2H3
InChIKeyGBQFLSIPSWKLEG-UHFFFAOYSA-N
MW402.47 g/mol
LogP5.55
Rot. Bonds4

About [4-methyl-2-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] 4-methoxybenzoate

[4-methyl-2-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] 4-methoxybenzoate (PubChem CID 3725228) has the molecular formula C24H18O4S and a molecular weight of 402.47 g/mol. Its IUPAC name is [4-methyl-2-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-methyl-2-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] 4-methoxybenzoate
PubChem CID3725228
Molecular FormulaC24H18O4S
Molecular Weight402.47 g/mol
Exact Mass402.09
IUPAC Name[4-methyl-2-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C)cc2C=C2Sc3ccccc3C2=O)cc1
InChIInChI=1S/C24H18O4S/c1-15-7-12-20(28-24(26)16-8-10-18(27-2)11-9-16)17(13-15)14-22-23(25)19-5-3-4-6-21(19)29-22/h3-14H,1-2H3
InChIKeyGBQFLSIPSWKLEG-UHFFFAOYSA-N
XLogP5.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.47
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_F(15)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[(2,5-dimethoxyphenyl)methylidene]-1-benzothiophen-3-one
CID 2841148
methyl 4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]benzoate
CID 5116702
[2-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] thiophene-2-carboxylate
CID 1150660
[4-bromo-2-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzoate
CID 137099979
[4-(2,4-dimethylphenoxy)carbonylphenyl] 4-methoxybenzoate;sulfane
CID 144914302
[2,6-dimethoxy-4-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] acetate
CID 1026998
(2Z)-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one
CID 126342381
(2Z)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-benzothiophen-3-one
CID 839991
N-(4-methoxyphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide
CID 916104
N-(4-methoxyphenyl)-N-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide
CID 916103
(2Z)-2-[(4-methylphenyl)methylidene]-1-benzothiophen-3-one
CID 6509072
1-O-methyl 2-O-phenyl 3-(4-methoxybenzoyl)oxy-6-(3-methylbenzoyl)oxybenzene-1,2-dicarboxylate
CID 144750310

Frequently Asked Questions

What is the IUPAC name of [4-methyl-2-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] 4-methoxybenzoate?
The IUPAC name of [4-methyl-2-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] 4-methoxybenzoate (CID 3725228) is [4-methyl-2-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-methyl-2-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] 4-methoxybenzoate?
The canonical SMILES for [4-methyl-2-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(C)cc2C=C2Sc3ccccc3C2=O)cc1.
What is the InChIKey of [4-methyl-2-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] 4-methoxybenzoate?
The InChIKey is GBQFLSIPSWKLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O4S/c1-15-7-12-20(28-24(26)16-8-10-18(27-2)11-9-16)17(13-15)14-22-23(25)19-5-3-4-6-21(19)29-22/h3-14H,1-2H3.
What are the key properties of [4-methyl-2-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] 4-methoxybenzoate?
[4-methyl-2-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] 4-methoxybenzoate has a molecular weight of 402.47 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 3725228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).