5-[3-(3,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]-2,3-dimethoxybenzaldehyde

C24H22O6S — CID 72523989

IUPAC5-[3-(3,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]-2,3-dimethoxybenzaldehyde
SMILESCOc1cc(C(=O)C=Cc2cc(OC)c(OC)c(-c3cccs3)c2)cc(C=O)c1OC
InChIInChI=1S/C24H22O6S/c1-27-20-11-15(10-18(24(20)30-4)22-6-5-9-31-22)7-8-19(26)16-12-17(14-25)23(29-3)21(13-16)28-2/h5-14H,1-4H3
InChIKeyUUUPPHLJCLSLKJ-UHFFFAOYSA-N
MW438.50 g/mol
LogP5.16
Rot. Bonds9

About 5-[3-(3,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]-2,3-dimethoxybenzaldehyde

5-[3-(3,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]-2,3-dimethoxybenzaldehyde (PubChem CID 72523989) has the molecular formula C24H22O6S and a molecular weight of 438.50 g/mol. Its IUPAC name is 5-[3-(3,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]-2,3-dimethoxybenzaldehyde.

Molecular Properties

Compound Name5-[3-(3,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]-2,3-dimethoxybenzaldehyde
PubChem CID72523989
Molecular FormulaC24H22O6S
Molecular Weight438.50 g/mol
Exact Mass438.11
IUPAC Name5-[3-(3,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]-2,3-dimethoxybenzaldehyde
SMILESCOc1cc(C(=O)C=Cc2cc(OC)c(OC)c(-c3cccs3)c2)cc(C=O)c1OC
InChIInChI=1S/C24H22O6S/c1-27-20-11-15(10-18(24(20)30-4)22-6-5-9-31-22)7-8-19(26)16-12-17(14-25)23(29-3)21(13-16)28-2/h5-14H,1-4H3
InChIKeyUUUPPHLJCLSLKJ-UHFFFAOYSA-N
XLogP5.16
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.50
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[3-(3,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]-2,3-dimethoxybenzaldehyde 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-[(E)-3-(3,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]-2,3-dimethoxybenzaldehyde
CID 59125674
3-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]benzaldehyde
CID 46226880
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
4-hydroxy-3-methoxy-5-thiophen-2-ylbenzaldehyde
CID 16768660
[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]boronic acid
CID 87055749
3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 3980689
5-hydroxy-4-methoxy-2-thiophen-2-ylbenzaldehyde
CID 16768819
2-methoxy-3-thiophen-2-ylbenzaldehyde
CID 172649789
3-(4-bromophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4811089
(E)-1-[3-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 17391114
2-(2-methylphenyl)thiophene;1-(3,4,5-trimethoxyphenyl)ethanone
CID 143844967
(E)-1-(4-methoxy-3-methylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 10712323

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]-2,3-dimethoxybenzaldehyde?
The IUPAC name of 5-[3-(3,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]-2,3-dimethoxybenzaldehyde (CID 72523989) is 5-[3-(3,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]-2,3-dimethoxybenzaldehyde.
What is the SMILES notation for 5-[3-(3,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]-2,3-dimethoxybenzaldehyde?
The canonical SMILES for 5-[3-(3,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]-2,3-dimethoxybenzaldehyde is COc1cc(C(=O)C=Cc2cc(OC)c(OC)c(-c3cccs3)c2)cc(C=O)c1OC.
What is the InChIKey of 5-[3-(3,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]-2,3-dimethoxybenzaldehyde?
The InChIKey is UUUPPHLJCLSLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O6S/c1-27-20-11-15(10-18(24(20)30-4)22-6-5-9-31-22)7-8-19(26)16-12-17(14-25)23(29-3)21(13-16)28-2/h5-14H,1-4H3.
What are the key properties of 5-[3-(3,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]-2,3-dimethoxybenzaldehyde?
5-[3-(3,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]-2,3-dimethoxybenzaldehyde has a molecular weight of 438.50 g/mol, XLogP of 5.16, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]-2,3-dimethoxybenzaldehyde is sourced from PubChem (CID 72523989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).