2-[(4-methylphenyl)methylidene]-6-octadecoxy-1-benzothiophen-3-one

C34H48O2S — CID 70379259

IUPAC2-[(4-methylphenyl)methylidene]-6-octadecoxy-1-benzothiophen-3-one
SMILESCCCCCCCCCCCCCCCCCCOc1ccc2c(c1)SC(=Cc1ccc(C)cc1)C2=O
InChIInChI=1S/C34H48O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-36-30-23-24-31-32(27-30)37-33(34(31)35)26-29-21-19-28(2)20-22-29/h19-24,26-27H,3-18,25H2,1-2H3
InChIKeyHESPXAJIVDCVSA-UHFFFAOYSA-N
MW520.82 g/mol
LogP10.96
Rot. Bonds19

About 2-[(4-methylphenyl)methylidene]-6-octadecoxy-1-benzothiophen-3-one

2-[(4-methylphenyl)methylidene]-6-octadecoxy-1-benzothiophen-3-one (PubChem CID 70379259) has the molecular formula C34H48O2S and a molecular weight of 520.82 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylidene]-6-octadecoxy-1-benzothiophen-3-one.

Molecular Properties

Compound Name2-[(4-methylphenyl)methylidene]-6-octadecoxy-1-benzothiophen-3-one
PubChem CID70379259
Molecular FormulaC34H48O2S
Molecular Weight520.82 g/mol
Exact Mass520.34
IUPAC Name2-[(4-methylphenyl)methylidene]-6-octadecoxy-1-benzothiophen-3-one
SMILESCCCCCCCCCCCCCCCCCCOc1ccc2c(c1)SC(=Cc1ccc(C)cc1)C2=O
InChIInChI=1S/C34H48O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-36-30-23-24-31-32(27-30)37-33(34(31)35)26-29-21-19-28(2)20-22-29/h19-24,26-27H,3-18,25H2,1-2H3
InChIKeyHESPXAJIVDCVSA-UHFFFAOYSA-N
XLogP10.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.82
LogP ≤ 510.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Vat Orange 5
CID 6263734
2-(4-methoxyphenyl)-4H-thiochromen-4-one
CID 2324877
1-(4-Ethoxyphenyl)-3-[4-(methylthio)phenyl]-2-propen-1-one
CID 5378514
1-(4-Methoxyphenyl)-2-((3-methoxyphenyl)thio) ethanone
CID 10108176
4H-1-Benzothiopyran-4-one, 7-methoxy-2-phenyl-
CID 100774
7-Methoxythiochroman-4-one
CID 849527
2-Ethyl-3-(4-methoxybenzoyl)benzo[b]-thiophene
CID 129781980
(E)-3-(1-benzothiophen-3-yl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 118732209
2-(4-Butoxy-benzylidene)-benzo[b]thiophen-3-one
CID 1732631
7-methoxy-2-methyl-2,3-dihydro-4H-thiochromen-4-one
CID 3423606
7-[3-(dimethylamino)propoxy]dibenzo[b,f]thiepin-10(11H)-one
CID 15945634
(4-Methoxyphenyl)-(2-propyl-1-benzothiophen-3-yl)methanone
CID 134132855

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methylidene]-6-octadecoxy-1-benzothiophen-3-one?
The IUPAC name of 2-[(4-methylphenyl)methylidene]-6-octadecoxy-1-benzothiophen-3-one (CID 70379259) is 2-[(4-methylphenyl)methylidene]-6-octadecoxy-1-benzothiophen-3-one.
What is the SMILES notation for 2-[(4-methylphenyl)methylidene]-6-octadecoxy-1-benzothiophen-3-one?
The canonical SMILES for 2-[(4-methylphenyl)methylidene]-6-octadecoxy-1-benzothiophen-3-one is CCCCCCCCCCCCCCCCCCOc1ccc2c(c1)SC(=Cc1ccc(C)cc1)C2=O.
What is the InChIKey of 2-[(4-methylphenyl)methylidene]-6-octadecoxy-1-benzothiophen-3-one?
The InChIKey is HESPXAJIVDCVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-36-30-23-24-31-32(27-30)37-33(34(31)35)26-29-21-19-28(2)20-22-29/h19-24,26-27H,3-18,25H2,1-2H3.
What are the key properties of 2-[(4-methylphenyl)methylidene]-6-octadecoxy-1-benzothiophen-3-one?
2-[(4-methylphenyl)methylidene]-6-octadecoxy-1-benzothiophen-3-one has a molecular weight of 520.82 g/mol, XLogP of 10.96, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methylidene]-6-octadecoxy-1-benzothiophen-3-one is sourced from PubChem (CID 70379259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).