3-[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile

C23H15N3O5S — CID 3888961

IUPAC3-[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
SMILESCc1ccc(Sc2ccc([N+](=O)[O-])cc2C=C(C#N)C(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H15N3O5S/c1-15-5-8-21(9-6-15)32-22-10-7-20(26(30)31)13-17(22)11-18(14-24)23(27)16-3-2-4-19(12-16)25(28)29/h2-13H,1H3
InChIKeyRKGBQBDCGFIVMV-UHFFFAOYSA-N
MW445.46 g/mol
LogP5.75
Rot. Bonds7

About 3-[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile

3-[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile (PubChem CID 3888961) has the molecular formula C23H15N3O5S and a molecular weight of 445.46 g/mol. Its IUPAC name is 3-[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
PubChem CID3888961
Molecular FormulaC23H15N3O5S
Molecular Weight445.46 g/mol
Exact Mass445.07
IUPAC Name3-[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
SMILESCc1ccc(Sc2ccc([N+](=O)[O-])cc2C=C(C#N)C(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H15N3O5S/c1-15-5-8-21(9-6-15)32-22-10-7-20(26(30)31)13-17(22)11-18(14-24)23(27)16-3-2-4-19(12-16)25(28)29/h2-13H,1H3
InChIKeyRKGBQBDCGFIVMV-UHFFFAOYSA-N
XLogP5.75
TPSA127.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.46
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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'}

Analyze 3-[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile 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-(4-methylphenyl)sulfanyl-5-nitrophenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile?
The IUPAC name of 3-[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile (CID 3888961) is 3-[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile.
What is the SMILES notation for 3-[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile?
The canonical SMILES for 3-[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile is Cc1ccc(Sc2ccc([N+](=O)[O-])cc2C=C(C#N)C(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 3-[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile?
The InChIKey is RKGBQBDCGFIVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N3O5S/c1-15-5-8-21(9-6-15)32-22-10-7-20(26(30)31)13-17(22)11-18(14-24)23(27)16-3-2-4-19(12-16)25(28)29/h2-13H,1H3.
What are the key properties of 3-[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile?
3-[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile has a molecular weight of 445.46 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile is sourced from PubChem (CID 3888961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).