2-[3-[[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]thiophen-2-yl]sulfanylacetic acid

C23H16N2O5S3 — CID 91264174

IUPAC2-[3-[[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]thiophen-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1sccc1C=C1C(=O)NC(=S)N(c2ccc(Oc3ccccc3)cc2)C1=O
InChIInChI=1S/C23H16N2O5S3/c26-19(27)13-33-22-14(10-11-32-22)12-18-20(28)24-23(31)25(21(18)29)15-6-8-17(9-7-15)30-16-4-2-1-3-5-16/h1-12H,13H2,(H,26,27)(H,24,28,31)
InChIKeyVCGOGSQMLLFMHD-UHFFFAOYSA-N
MW496.59 g/mol
LogP4.55
Rot. Bonds7

About 2-[3-[[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]thiophen-2-yl]sulfanylacetic acid

2-[3-[[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]thiophen-2-yl]sulfanylacetic acid (PubChem CID 91264174) has the molecular formula C23H16N2O5S3 and a molecular weight of 496.59 g/mol. Its IUPAC name is 2-[3-[[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]thiophen-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[3-[[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]thiophen-2-yl]sulfanylacetic acid
PubChem CID91264174
Molecular FormulaC23H16N2O5S3
Molecular Weight496.59 g/mol
Exact Mass496.02
IUPAC Name2-[3-[[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]thiophen-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1sccc1C=C1C(=O)NC(=S)N(c2ccc(Oc3ccccc3)cc2)C1=O
InChIInChI=1S/C23H16N2O5S3/c26-19(27)13-33-22-14(10-11-32-22)12-18-20(28)24-23(31)25(21(18)29)15-6-8-17(9-7-15)30-16-4-2-1-3-5-16/h1-12H,13H2,(H,26,27)(H,24,28,31)
InChIKeyVCGOGSQMLLFMHD-UHFFFAOYSA-N
XLogP4.55
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 54.55
H-Bond Donors ≤ 52
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-[3-[[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]thiophen-2-yl]sulfanylacetic acid with MolForge

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Related Compounds

1-(4-phenoxyphenyl)-2-sulfanylidene-5-[(4-thiophen-2-ylphenyl)methylidene]-1,3-diazinane-4,6-dione
CID 90704661
1-(4-phenoxyphenyl)-2-sulfanylidene-5-[(5-thiophen-2-ylthiophen-2-yl)methylidene]-1,3-diazinane-4,6-dione
CID 91027874
5-[[2-(4-fluorophenoxy)phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91099032
5-[(2-methoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90922840
3-[[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoic acid
CID 91005496
5-[(4-ethoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90709855
5-[(2-hydroxy-5-iodophenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91433726
5-[(4-hydroxy-2-methoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90731281
5-[[2-(2-fluorophenoxy)phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91040630
5-[(1,3-dimethylpyrazol-4-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91471615
1-(4-phenoxyphenyl)-5-[(2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90992772
5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91340298

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]thiophen-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[3-[[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]thiophen-2-yl]sulfanylacetic acid (CID 91264174) is 2-[3-[[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]thiophen-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[3-[[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]thiophen-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[3-[[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]thiophen-2-yl]sulfanylacetic acid is O=C(O)CSc1sccc1C=C1C(=O)NC(=S)N(c2ccc(Oc3ccccc3)cc2)C1=O.
What is the InChIKey of 2-[3-[[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]thiophen-2-yl]sulfanylacetic acid?
The InChIKey is VCGOGSQMLLFMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O5S3/c26-19(27)13-33-22-14(10-11-32-22)12-18-20(28)24-23(31)25(21(18)29)15-6-8-17(9-7-15)30-16-4-2-1-3-5-16/h1-12H,13H2,(H,26,27)(H,24,28,31).
What are the key properties of 2-[3-[[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]thiophen-2-yl]sulfanylacetic acid?
2-[3-[[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]thiophen-2-yl]sulfanylacetic acid has a molecular weight of 496.59 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]thiophen-2-yl]sulfanylacetic acid is sourced from PubChem (CID 91264174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).