[3-(3,4-dimethoxyphenyl)-5-nitro-2-benzothiophen-4-yl]-morpholin-4-ylmethanone

C21H20N2O6S — CID 56993676

IUPAC[3-(3,4-dimethoxyphenyl)-5-nitro-2-benzothiophen-4-yl]-morpholin-4-ylmethanone
SMILESCOc1ccc(-c2scc3ccc([N+](=O)[O-])c(C(=O)N4CCOCC4)c23)cc1OC
InChIInChI=1S/C21H20N2O6S/c1-27-16-6-4-13(11-17(16)28-2)20-18-14(12-30-20)3-5-15(23(25)26)19(18)21(24)22-7-9-29-10-8-22/h3-6,11-12H,7-10H2,1-2H3
InChIKeyLCCNEMWNXTWMDI-UHFFFAOYSA-N
MW428.47 g/mol
LogP3.97
Rot. Bonds5

About [3-(3,4-dimethoxyphenyl)-5-nitro-2-benzothiophen-4-yl]-morpholin-4-ylmethanone

[3-(3,4-dimethoxyphenyl)-5-nitro-2-benzothiophen-4-yl]-morpholin-4-ylmethanone (PubChem CID 56993676) has the molecular formula C21H20N2O6S and a molecular weight of 428.47 g/mol. Its IUPAC name is [3-(3,4-dimethoxyphenyl)-5-nitro-2-benzothiophen-4-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-(3,4-dimethoxyphenyl)-5-nitro-2-benzothiophen-4-yl]-morpholin-4-ylmethanone
PubChem CID56993676
Molecular FormulaC21H20N2O6S
Molecular Weight428.47 g/mol
Exact Mass428.10
IUPAC Name[3-(3,4-dimethoxyphenyl)-5-nitro-2-benzothiophen-4-yl]-morpholin-4-ylmethanone
SMILESCOc1ccc(-c2scc3ccc([N+](=O)[O-])c(C(=O)N4CCOCC4)c23)cc1OC
InChIInChI=1S/C21H20N2O6S/c1-27-16-6-4-13(11-17(16)28-2)20-18-14(12-30-20)3-5-15(23(25)26)19(18)21(24)22-7-9-29-10-8-22/h3-6,11-12H,7-10H2,1-2H3
InChIKeyLCCNEMWNXTWMDI-UHFFFAOYSA-N
XLogP3.97
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-(3,4-dimethoxyphenyl)-5-nitro-2-benzothiophen-4-yl]-morpholin-4-ylmethanone 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-(3,4-dimethoxyphenyl)-5-nitro-2-benzothiophen-4-yl]-morpholin-4-ylmethanone?
The IUPAC name of [3-(3,4-dimethoxyphenyl)-5-nitro-2-benzothiophen-4-yl]-morpholin-4-ylmethanone (CID 56993676) is [3-(3,4-dimethoxyphenyl)-5-nitro-2-benzothiophen-4-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-(3,4-dimethoxyphenyl)-5-nitro-2-benzothiophen-4-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-(3,4-dimethoxyphenyl)-5-nitro-2-benzothiophen-4-yl]-morpholin-4-ylmethanone is COc1ccc(-c2scc3ccc([N+](=O)[O-])c(C(=O)N4CCOCC4)c23)cc1OC.
What is the InChIKey of [3-(3,4-dimethoxyphenyl)-5-nitro-2-benzothiophen-4-yl]-morpholin-4-ylmethanone?
The InChIKey is LCCNEMWNXTWMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6S/c1-27-16-6-4-13(11-17(16)28-2)20-18-14(12-30-20)3-5-15(23(25)26)19(18)21(24)22-7-9-29-10-8-22/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of [3-(3,4-dimethoxyphenyl)-5-nitro-2-benzothiophen-4-yl]-morpholin-4-ylmethanone?
[3-(3,4-dimethoxyphenyl)-5-nitro-2-benzothiophen-4-yl]-morpholin-4-ylmethanone has a molecular weight of 428.47 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethoxyphenyl)-5-nitro-2-benzothiophen-4-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 56993676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).