3-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-(4-nitrophenyl)prop-2-enal

C21H17NO5S — CID 73004626

IUPAC3-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-(4-nitrophenyl)prop-2-enal
SMILESCOc1ccc(-c2cccs2)c(OC)c1C=C(C=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H17NO5S/c1-26-19-10-9-17(20-4-3-11-28-20)21(27-2)18(19)12-15(13-23)14-5-7-16(8-6-14)22(24)25/h3-13H,1-2H3
InChIKeyKEDLVSQBGZYCGZ-UHFFFAOYSA-N
MW395.44 g/mol
LogP5.08
Rot. Bonds7

About 3-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-(4-nitrophenyl)prop-2-enal

3-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-(4-nitrophenyl)prop-2-enal (PubChem CID 73004626) has the molecular formula C21H17NO5S and a molecular weight of 395.44 g/mol. Its IUPAC name is 3-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-(4-nitrophenyl)prop-2-enal.

Molecular Properties

Compound Name3-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-(4-nitrophenyl)prop-2-enal
PubChem CID73004626
Molecular FormulaC21H17NO5S
Molecular Weight395.44 g/mol
Exact Mass395.08
IUPAC Name3-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-(4-nitrophenyl)prop-2-enal
SMILESCOc1ccc(-c2cccs2)c(OC)c1C=C(C=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H17NO5S/c1-26-19-10-9-17(20-4-3-11-28-20)21(27-2)18(19)12-15(13-23)14-5-7-16(8-6-14)22(24)25/h3-13H,1-2H3
InChIKeyKEDLVSQBGZYCGZ-UHFFFAOYSA-N
XLogP5.08
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.44
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 3-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-(4-nitrophenyl)prop-2-enal with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-(4-nitrophenyl)prop-2-enal?
The IUPAC name of 3-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-(4-nitrophenyl)prop-2-enal (CID 73004626) is 3-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-(4-nitrophenyl)prop-2-enal.
What is the SMILES notation for 3-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-(4-nitrophenyl)prop-2-enal?
The canonical SMILES for 3-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-(4-nitrophenyl)prop-2-enal is COc1ccc(-c2cccs2)c(OC)c1C=C(C=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-(4-nitrophenyl)prop-2-enal?
The InChIKey is KEDLVSQBGZYCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO5S/c1-26-19-10-9-17(20-4-3-11-28-20)21(27-2)18(19)12-15(13-23)14-5-7-16(8-6-14)22(24)25/h3-13H,1-2H3.
What are the key properties of 3-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-(4-nitrophenyl)prop-2-enal?
3-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-(4-nitrophenyl)prop-2-enal has a molecular weight of 395.44 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-(4-nitrophenyl)prop-2-enal is sourced from PubChem (CID 73004626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).