4-methyl-2-[11-(3,4,5-trimethoxyphenyl)undeca-4,6,10-trienyl]-1-benzothiophene

C29H34O3S — CID 173271196

IUPAC4-methyl-2-[11-(3,4,5-trimethoxyphenyl)undeca-4,6,10-trienyl]-1-benzothiophene
SMILESCOc1cc(C=CCCC=CC=CCCCc2cc3c(C)cccc3s2)cc(OC)c1OC
InChIInChI=1S/C29H34O3S/c1-22-15-14-18-28-25(22)21-24(33-28)17-13-11-9-7-5-6-8-10-12-16-23-19-26(30-2)29(32-4)27(20-23)31-3/h5-7,9,12,14-16,18-21H,8,10-11,13,17H2,1-4H3
InChIKeyIBHNLPUKQKDSLO-UHFFFAOYSA-N
MW462.66 g/mol
LogP8.16
Rot. Bonds12

About 4-methyl-2-[11-(3,4,5-trimethoxyphenyl)undeca-4,6,10-trienyl]-1-benzothiophene

4-methyl-2-[11-(3,4,5-trimethoxyphenyl)undeca-4,6,10-trienyl]-1-benzothiophene (PubChem CID 173271196) has the molecular formula C29H34O3S and a molecular weight of 462.66 g/mol. Its IUPAC name is 4-methyl-2-[11-(3,4,5-trimethoxyphenyl)undeca-4,6,10-trienyl]-1-benzothiophene.

Molecular Properties

Compound Name4-methyl-2-[11-(3,4,5-trimethoxyphenyl)undeca-4,6,10-trienyl]-1-benzothiophene
PubChem CID173271196
Molecular FormulaC29H34O3S
Molecular Weight462.66 g/mol
Exact Mass462.22
IUPAC Name4-methyl-2-[11-(3,4,5-trimethoxyphenyl)undeca-4,6,10-trienyl]-1-benzothiophene
SMILESCOc1cc(C=CCCC=CC=CCCCc2cc3c(C)cccc3s2)cc(OC)c1OC
InChIInChI=1S/C29H34O3S/c1-22-15-14-18-28-25(22)21-24(33-28)17-13-11-9-7-5-6-8-10-12-16-23-19-26(30-2)29(32-4)27(20-23)31-3/h5-7,9,12,14-16,18-21H,8,10-11,13,17H2,1-4H3
InChIKeyIBHNLPUKQKDSLO-UHFFFAOYSA-N
XLogP8.16
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.66
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-methyl-2-[11-(3,4,5-trimethoxyphenyl)undeca-4,6,10-trienyl]-1-benzothiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(Z)-5-bromopent-1-enyl]-1,2,3-trimethoxybenzene
CID 67644714
2-(4-methoxy-1-benzothiophen-2-yl)-N-methylethanamine
CID 117194582
(E)-6-(3,4,5-trimethoxyphenyl)hex-2-enal
CID 167549792
3-[(1E,6E)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-dienyl]-2-methoxyphenol
CID 141206189
1,4-bis[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]naphthalene
CID 59742495
4-(4-chlorobut-1-enyl)-2-methoxy-1-methylbenzene
CID 170499056
6-methyl-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-benzothiazole
CID 162679686
3-[2-(3,4,5-trimethoxyphenyl)ethenyl]benzene-1,2-diol
CID 69301541
1,2,3-trimethoxy-5-[3-(4-methoxyphenyl)prop-1-enyl]benzene
CID 141151486
2-methyl-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
CID 19688317
[2-(2-chloro-6-methylanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 75539135
2-[8-(2,6-dimethoxyphenyl)octoxy]-5-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[8-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[8-(2,6-dimethoxyphenyl)octoxy]-3,5-dimethoxyphenyl]ethenyl]phenyl]ethenyl]phenyl]ethenyl]-2,6-dimethoxyphenoxy]octoxy]-3,5-dimethoxyphenyl]ethenyl]phenyl]ethenyl]phenyl]ethenyl]-1,3-dimethoxybenzene
CID 101038495

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[11-(3,4,5-trimethoxyphenyl)undeca-4,6,10-trienyl]-1-benzothiophene?
The IUPAC name of 4-methyl-2-[11-(3,4,5-trimethoxyphenyl)undeca-4,6,10-trienyl]-1-benzothiophene (CID 173271196) is 4-methyl-2-[11-(3,4,5-trimethoxyphenyl)undeca-4,6,10-trienyl]-1-benzothiophene.
What is the SMILES notation for 4-methyl-2-[11-(3,4,5-trimethoxyphenyl)undeca-4,6,10-trienyl]-1-benzothiophene?
The canonical SMILES for 4-methyl-2-[11-(3,4,5-trimethoxyphenyl)undeca-4,6,10-trienyl]-1-benzothiophene is COc1cc(C=CCCC=CC=CCCCc2cc3c(C)cccc3s2)cc(OC)c1OC.
What is the InChIKey of 4-methyl-2-[11-(3,4,5-trimethoxyphenyl)undeca-4,6,10-trienyl]-1-benzothiophene?
The InChIKey is IBHNLPUKQKDSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O3S/c1-22-15-14-18-28-25(22)21-24(33-28)17-13-11-9-7-5-6-8-10-12-16-23-19-26(30-2)29(32-4)27(20-23)31-3/h5-7,9,12,14-16,18-21H,8,10-11,13,17H2,1-4H3.
What are the key properties of 4-methyl-2-[11-(3,4,5-trimethoxyphenyl)undeca-4,6,10-trienyl]-1-benzothiophene?
4-methyl-2-[11-(3,4,5-trimethoxyphenyl)undeca-4,6,10-trienyl]-1-benzothiophene has a molecular weight of 462.66 g/mol, XLogP of 8.16, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[11-(3,4,5-trimethoxyphenyl)undeca-4,6,10-trienyl]-1-benzothiophene is sourced from PubChem (CID 173271196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).