5-(4-methoxy-3-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)dithiol-3-one

C19H17NO7S2 — CID 25213527

IUPAC5-(4-methoxy-3-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)dithiol-3-one
SMILESCOc1ccc(-c2ssc(=O)c2-c2cc(OC)c(OC)c(OC)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H17NO7S2/c1-24-13-6-5-10(7-12(13)20(22)23)18-16(19(21)29-28-18)11-8-14(25-2)17(27-4)15(9-11)26-3/h5-9H,1-4H3
InChIKeyVDSZKMVSMIRNBW-UHFFFAOYSA-N
MW435.48 g/mol
LogP4.45
Rot. Bonds7

About 5-(4-methoxy-3-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)dithiol-3-one

5-(4-methoxy-3-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)dithiol-3-one (PubChem CID 25213527) has the molecular formula C19H17NO7S2 and a molecular weight of 435.48 g/mol. Its IUPAC name is 5-(4-methoxy-3-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)dithiol-3-one.

Molecular Properties

Compound Name5-(4-methoxy-3-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)dithiol-3-one
PubChem CID25213527
Molecular FormulaC19H17NO7S2
Molecular Weight435.48 g/mol
Exact Mass435.04
IUPAC Name5-(4-methoxy-3-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)dithiol-3-one
SMILESCOc1ccc(-c2ssc(=O)c2-c2cc(OC)c(OC)c(OC)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H17NO7S2/c1-24-13-6-5-10(7-12(13)20(22)23)18-16(19(21)29-28-18)11-8-14(25-2)17(27-4)15(9-11)26-3/h5-9H,1-4H3
InChIKeyVDSZKMVSMIRNBW-UHFFFAOYSA-N
XLogP4.45
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-(4-methoxy-3-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)dithiol-3-one 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

2-methoxy-1,3-dinitro-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene
CID 24854188
1-(3-Nitrophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 5346492
(E)-3-(3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 5730821
(3-Amino-4-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 9973110
3-(3-amino-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-2H-furan-5-one
CID 10022106
(E)-3-(4-Methoxy-3-nitro-phenyl)-2-methyl-1-(3,4,5-trimethoxy-phenyl)-propenone
CID 10157011
(E)-3-(3-amino-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 10286758
(Z)-1,2,3-trimethoxy-5-(4-methoxy-3-nitrostyryl)benzene
CID 10617491
(E)-3-(3-nitro-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-prop-2-ene-nitrile
CID 10666833
3-(4-methoxy-3-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-2H-furan-5-one
CID 11850777
3-(3,4-Dihydroxy-5-nitro-phenyl)-1-(3,4,5-trimethoxy-phenyl)-propenone
CID 18990372
5-[(E)-1-fluoro-2-(4-methoxy-3-nitrophenyl)ethenyl]-1,2,3-trimethoxybenzene
CID 24859344

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxy-3-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)dithiol-3-one?
The IUPAC name of 5-(4-methoxy-3-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)dithiol-3-one (CID 25213527) is 5-(4-methoxy-3-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)dithiol-3-one.
What is the SMILES notation for 5-(4-methoxy-3-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)dithiol-3-one?
The canonical SMILES for 5-(4-methoxy-3-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)dithiol-3-one is COc1ccc(-c2ssc(=O)c2-c2cc(OC)c(OC)c(OC)c2)cc1[N+](=O)[O-].
What is the InChIKey of 5-(4-methoxy-3-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)dithiol-3-one?
The InChIKey is VDSZKMVSMIRNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO7S2/c1-24-13-6-5-10(7-12(13)20(22)23)18-16(19(21)29-28-18)11-8-14(25-2)17(27-4)15(9-11)26-3/h5-9H,1-4H3.
What are the key properties of 5-(4-methoxy-3-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)dithiol-3-one?
5-(4-methoxy-3-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)dithiol-3-one has a molecular weight of 435.48 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxy-3-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)dithiol-3-one is sourced from PubChem (CID 25213527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).