2-[2-chloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]-N-(2,4-dimethylphenyl)acetamide

C22H20ClN3O5S — CID 126263760

IUPAC2-[2-chloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]-N-(2,4-dimethylphenyl)acetamide
SMILESCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C22H20ClN3O5S/c1-11-4-5-16(12(2)6-11)24-18(27)10-31-19-15(23)8-13(9-17(19)30-3)7-14-20(28)25-22(32)26-21(14)29/h4-9H,10H2,1-3H3,(H,24,27)(H2,25,26,28,29,32)
InChIKeyQXFLSDOPLWHMBE-UHFFFAOYSA-N
MW473.94 g/mol
LogP2.90
Rot. Bonds6

About 2-[2-chloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]-N-(2,4-dimethylphenyl)acetamide

2-[2-chloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]-N-(2,4-dimethylphenyl)acetamide (PubChem CID 126263760) has the molecular formula C22H20ClN3O5S and a molecular weight of 473.94 g/mol. Its IUPAC name is 2-[2-chloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]-N-(2,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-chloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]-N-(2,4-dimethylphenyl)acetamide
PubChem CID126263760
Molecular FormulaC22H20ClN3O5S
Molecular Weight473.94 g/mol
Exact Mass473.08
IUPAC Name2-[2-chloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]-N-(2,4-dimethylphenyl)acetamide
SMILESCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C22H20ClN3O5S/c1-11-4-5-16(12(2)6-11)24-18(27)10-31-19-15(23)8-13(9-17(19)30-3)7-14-20(28)25-22(32)26-21(14)29/h4-9H,10H2,1-3H3,(H,24,27)(H2,25,26,28,29,32)
InChIKeyQXFLSDOPLWHMBE-UHFFFAOYSA-N
XLogP2.90
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.94
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

2-[2-chloro-6-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126273739
2-[2,6-dichloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126272317
2-[2,6-dichloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide
CID 126279089
2-[2-chloro-6-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-fluorophenyl)acetamide
CID 3960065
5-[[3-chloro-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2278269
N-(2,4-dimethylphenyl)-2-[4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetamide
CID 126272033
2-[2,6-dichloro-4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide
CID 126270102
(E)-3-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126260303
2-[2-bromo-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide
CID 126230762
N-(4-chlorophenyl)-2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetamide
CID 126233397
5-[[3-chloro-5-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2266417
N-(2,4-dimethylphenyl)-2-(4-formyl-2,6-dimethoxyphenoxy)acetamide
CID 28913315

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]-N-(2,4-dimethylphenyl)acetamide?
The IUPAC name of 2-[2-chloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]-N-(2,4-dimethylphenyl)acetamide (CID 126263760) is 2-[2-chloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]-N-(2,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[2-chloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]-N-(2,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-[2-chloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]-N-(2,4-dimethylphenyl)acetamide is COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1C.
What is the InChIKey of 2-[2-chloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]-N-(2,4-dimethylphenyl)acetamide?
The InChIKey is QXFLSDOPLWHMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O5S/c1-11-4-5-16(12(2)6-11)24-18(27)10-31-19-15(23)8-13(9-17(19)30-3)7-14-20(28)25-22(32)26-21(14)29/h4-9H,10H2,1-3H3,(H,24,27)(H2,25,26,28,29,32).
What are the key properties of 2-[2-chloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]-N-(2,4-dimethylphenyl)acetamide?
2-[2-chloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]-N-(2,4-dimethylphenyl)acetamide has a molecular weight of 473.94 g/mol, XLogP of 2.90, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]-N-(2,4-dimethylphenyl)acetamide is sourced from PubChem (CID 126263760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).