2-[2-methoxy-4-[[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetonitrile

C21H17N3O5S — CID 6737676

IUPAC2-[2-methoxy-4-[[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetonitrile
SMILESCOc1ccc(N2C(=O)C(=Cc3ccc(OCC#N)c(OC)c3)C(=O)NC2=S)cc1
InChIInChI=1S/C21H17N3O5S/c1-27-15-6-4-14(5-7-15)24-20(26)16(19(25)23-21(24)30)11-13-3-8-17(29-10-9-22)18(12-13)28-2/h3-8,11-12H,10H2,1-2H3,(H,23,25,30)
InChIKeyDXLXOBUIZQUZSW-UHFFFAOYSA-N
MW423.45 g/mol
LogP2.44
Rot. Bonds6

About 2-[2-methoxy-4-[[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetonitrile

2-[2-methoxy-4-[[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetonitrile (PubChem CID 6737676) has the molecular formula C21H17N3O5S and a molecular weight of 423.45 g/mol. Its IUPAC name is 2-[2-methoxy-4-[[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-methoxy-4-[[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetonitrile
PubChem CID6737676
Molecular FormulaC21H17N3O5S
Molecular Weight423.45 g/mol
Exact Mass423.09
IUPAC Name2-[2-methoxy-4-[[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetonitrile
SMILESCOc1ccc(N2C(=O)C(=Cc3ccc(OCC#N)c(OC)c3)C(=O)NC2=S)cc1
InChIInChI=1S/C21H17N3O5S/c1-27-15-6-4-14(5-7-15)24-20(26)16(19(25)23-21(24)30)11-13-3-8-17(29-10-9-22)18(12-13)28-2/h3-8,11-12H,10H2,1-2H3,(H,23,25,30)
InChIKeyDXLXOBUIZQUZSW-UHFFFAOYSA-N
XLogP2.44
TPSA100.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[2-methoxy-4-[[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetonitrile 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

(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5442514
2-[4-[[1-(4-bromo-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetonitrile
CID 4532954
1-(4-chlorophenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91287183
2-[4-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetonitrile
CID 4656000
5-[(4-butoxy-3-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 3930343
(5E)-1-(4-methoxyphenyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
CID 2180266
5-[[4-(4-hydroxybutoxy)-3-methoxyphenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90708620
methyl 2-[4-[[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 2879178
2-[4-[(Z)-[1-(4-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 1360010
2-[4-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetamide
CID 91101026
(5E)-5-[(2,7-dimethoxynaphthalen-1-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 21214614
(5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 22779751

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-methoxy-4-[[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetonitrile (CID 6737676) is 2-[2-methoxy-4-[[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-methoxy-4-[[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-methoxy-4-[[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetonitrile is COc1ccc(N2C(=O)C(=Cc3ccc(OCC#N)c(OC)c3)C(=O)NC2=S)cc1.
What is the InChIKey of 2-[2-methoxy-4-[[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetonitrile?
The InChIKey is DXLXOBUIZQUZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O5S/c1-27-15-6-4-14(5-7-15)24-20(26)16(19(25)23-21(24)30)11-13-3-8-17(29-10-9-22)18(12-13)28-2/h3-8,11-12H,10H2,1-2H3,(H,23,25,30).
What are the key properties of 2-[2-methoxy-4-[[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetonitrile?
2-[2-methoxy-4-[[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetonitrile has a molecular weight of 423.45 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-[[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 6737676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).