2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide

C22H21N3O5S — CID 1003934

IUPAC2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide
SMILESCCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCC(=O)Nc1cccc(C)c1
InChIInChI=1S/C22H21N3O5S/c1-3-29-18-11-14(10-16-20(27)24-22(31)25-21(16)28)7-8-17(18)30-12-19(26)23-15-6-4-5-13(2)9-15/h4-11H,3,12H2,1-2H3,(H,23,26)(H2,24,25,27,28,31)
InChIKeyRKPVCSYNESVNFO-UHFFFAOYSA-N
MW439.49 g/mol
LogP2.33
Rot. Bonds7

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

2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide (PubChem CID 1003934) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is 2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide
PubChem CID1003934
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Name2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide
SMILESCCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCC(=O)Nc1cccc(C)c1
InChIInChI=1S/C22H21N3O5S/c1-3-29-18-11-14(10-16-20(27)24-22(31)25-21(16)28)7-8-17(18)30-12-19(26)23-15-6-4-5-13(2)9-15/h4-11H,3,12H2,1-2H3,(H,23,26)(H2,24,25,27,28,31)
InChIKeyRKPVCSYNESVNFO-UHFFFAOYSA-N
XLogP2.33
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 52.33
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide (CID 1003934) is 2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide is CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCC(=O)Nc1cccc(C)c1.
What is the InChIKey of 2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide?
The InChIKey is RKPVCSYNESVNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S/c1-3-29-18-11-14(10-16-20(27)24-22(31)25-21(16)28)7-8-17(18)30-12-19(26)23-15-6-4-5-13(2)9-15/h4-11H,3,12H2,1-2H3,(H,23,26)(H2,24,25,27,28,31).
What are the key properties of 2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide?
2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide has a molecular weight of 439.49 g/mol, XLogP of 2.33, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 1003934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).