ethyl 3-[5-(3-ethoxy-3-oxopropyl)-1,3-bis(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]propanoate

C28H32N2O6S — CID 10839806

IUPACethyl 3-[5-(3-ethoxy-3-oxopropyl)-1,3-bis(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]propanoate
SMILESCCOC(=O)CCC1(CCC(=O)OCC)C(=O)N(c2ccc(C)cc2)C(=S)N(c2ccc(C)cc2)C1=O
InChIInChI=1S/C28H32N2O6S/c1-5-35-23(31)15-17-28(18-16-24(32)36-6-2)25(33)29(21-11-7-19(3)8-12-21)27(37)30(26(28)34)22-13-9-20(4)10-14-22/h7-14H,5-6,15-18H2,1-4H3
InChIKeyBIMHHWSAOZQJCB-UHFFFAOYSA-N
MW524.64 g/mol
LogP4.64
Rot. Bonds10

About ethyl 3-[5-(3-ethoxy-3-oxopropyl)-1,3-bis(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]propanoate

ethyl 3-[5-(3-ethoxy-3-oxopropyl)-1,3-bis(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]propanoate (PubChem CID 10839806) has the molecular formula C28H32N2O6S and a molecular weight of 524.64 g/mol. Its IUPAC name is ethyl 3-[5-(3-ethoxy-3-oxopropyl)-1,3-bis(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-(3-ethoxy-3-oxopropyl)-1,3-bis(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]propanoate
PubChem CID10839806
Molecular FormulaC28H32N2O6S
Molecular Weight524.64 g/mol
Exact Mass524.20
IUPAC Nameethyl 3-[5-(3-ethoxy-3-oxopropyl)-1,3-bis(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]propanoate
SMILESCCOC(=O)CCC1(CCC(=O)OCC)C(=O)N(c2ccc(C)cc2)C(=S)N(c2ccc(C)cc2)C1=O
InChIInChI=1S/C28H32N2O6S/c1-5-35-23(31)15-17-28(18-16-24(32)36-6-2)25(33)29(21-11-7-19(3)8-12-21)27(37)30(26(28)34)22-13-9-20(4)10-14-22/h7-14H,5-6,15-18H2,1-4H3
InChIKeyBIMHHWSAOZQJCB-UHFFFAOYSA-N
XLogP4.64
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.64
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4-(4-dimethylaminophenyl)-5,5-dimethyl-1-(4-methylphenyl)-2,6-dioxopiperidine-3-carbox-ylate
CID 4915830
Ethyl 5,5-dimethyl-1-(4-methylphenyl)-2,6-di-oxo-4-phenylpiperidine-3-carboxylate
CID 12171640
Ethyl 3-[2,4,6-trioxo-5-(3-oxobutyl)-1-phenyl-1,3-diazinan-5-yl]propanoate
CID 121307589
Ethyl 3-[2,4,6-trioxo-5-(3-oxobutyl)-1,3-diphenyl-1,3-diazinan-5-yl]propanoate
CID 121307592
Ethyl 3-[5-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-yl]propanoate
CID 121307925
Ethyl 3-[5-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]propanoate
CID 121307935
3-[5-(3-Ethoxy-3-oxopropyl)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl]propanoic acid
CID 130278934
3-[5-(3-Ethoxy-3-oxopropyl)-2,4-dioxo-1,3-diphenyl-1,3-diazinan-5-yl]propanoic acid
CID 130278937
3-Phenylpropyl 5-[(4-methylphenyl)carbamothioylamino]-5-oxopentanoate
CID 4923283
ethyl (3R,4R)-4-[4-(dimethylamino)phenyl]-5,5-dimethyl-1-(4-methylphenyl)-2,6-dioxopiperidine-3-carboxylate
CID 7304822
ethyl (3S,4R)-4-[4-(dimethylamino)phenyl]-5,5-dimethyl-1-(4-methylphenyl)-2,6-dioxopiperidine-3-carboxylate
CID 7304823
ethyl (3R,4S)-4-[4-(dimethylamino)phenyl]-5,5-dimethyl-1-(4-methylphenyl)-2,6-dioxopiperidine-3-carboxylate
CID 7304824

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-(3-ethoxy-3-oxopropyl)-1,3-bis(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]propanoate?
The IUPAC name of ethyl 3-[5-(3-ethoxy-3-oxopropyl)-1,3-bis(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]propanoate (CID 10839806) is ethyl 3-[5-(3-ethoxy-3-oxopropyl)-1,3-bis(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]propanoate.
What is the SMILES notation for ethyl 3-[5-(3-ethoxy-3-oxopropyl)-1,3-bis(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]propanoate?
The canonical SMILES for ethyl 3-[5-(3-ethoxy-3-oxopropyl)-1,3-bis(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]propanoate is CCOC(=O)CCC1(CCC(=O)OCC)C(=O)N(c2ccc(C)cc2)C(=S)N(c2ccc(C)cc2)C1=O.
What is the InChIKey of ethyl 3-[5-(3-ethoxy-3-oxopropyl)-1,3-bis(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]propanoate?
The InChIKey is BIMHHWSAOZQJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O6S/c1-5-35-23(31)15-17-28(18-16-24(32)36-6-2)25(33)29(21-11-7-19(3)8-12-21)27(37)30(26(28)34)22-13-9-20(4)10-14-22/h7-14H,5-6,15-18H2,1-4H3.
What are the key properties of ethyl 3-[5-(3-ethoxy-3-oxopropyl)-1,3-bis(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]propanoate?
ethyl 3-[5-(3-ethoxy-3-oxopropyl)-1,3-bis(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]propanoate has a molecular weight of 524.64 g/mol, XLogP of 4.64, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-(3-ethoxy-3-oxopropyl)-1,3-bis(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]propanoate is sourced from PubChem (CID 10839806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).