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

C28H32N2O8S — CID 10578710

IUPACethyl 3-[5-(3-ethoxy-3-oxopropyl)-1,3-bis(3-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]propanoate
SMILESCCOC(=O)CCC1(CCC(=O)OCC)C(=O)N(c2cccc(OC)c2)C(=S)N(c2cccc(OC)c2)C1=O
InChIInChI=1S/C28H32N2O8S/c1-5-37-23(31)13-15-28(16-14-24(32)38-6-2)25(33)29(19-9-7-11-21(17-19)35-3)27(39)30(26(28)34)20-10-8-12-22(18-20)36-4/h7-12,17-18H,5-6,13-16H2,1-4H3
InChIKeyGXAXXIXVEYUFQX-UHFFFAOYSA-N
MW556.64 g/mol
LogP4.04
Rot. Bonds12

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

ethyl 3-[5-(3-ethoxy-3-oxopropyl)-1,3-bis(3-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]propanoate (PubChem CID 10578710) has the molecular formula C28H32N2O8S and a molecular weight of 556.64 g/mol. Its IUPAC name is ethyl 3-[5-(3-ethoxy-3-oxopropyl)-1,3-bis(3-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-(3-ethoxy-3-oxopropyl)-1,3-bis(3-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]propanoate
PubChem CID10578710
Molecular FormulaC28H32N2O8S
Molecular Weight556.64 g/mol
Exact Mass556.19
IUPAC Nameethyl 3-[5-(3-ethoxy-3-oxopropyl)-1,3-bis(3-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]propanoate
SMILESCCOC(=O)CCC1(CCC(=O)OCC)C(=O)N(c2cccc(OC)c2)C(=S)N(c2cccc(OC)c2)C1=O
InChIInChI=1S/C28H32N2O8S/c1-5-37-23(31)13-15-28(16-14-24(32)38-6-2)25(33)29(19-9-7-11-21(17-19)35-3)27(39)30(26(28)34)20-10-8-12-22(18-20)36-4/h7-12,17-18H,5-6,13-16H2,1-4H3
InChIKeyGXAXXIXVEYUFQX-UHFFFAOYSA-N
XLogP4.04
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.64
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 3-[5-(3-ethoxy-3-oxopropyl)-1,3-bis(3-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]propanoate
CID 11800219
(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-(3-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 60531301
ethyl 6-(3-methoxyphenyl)-4-oxohex-5-enoate
CID 175343436
ethyl 4-chloro-4-(3-methoxyphenyl)butanoate
CID 82366901
ethyl (5R)-7-(3-methoxyphenyl)-6,8-dioxo-2,3,7-triazaspiro[4.4]non-3-ene-4-carboxylate
CID 95988604
ethyl 4-[(3-methoxyphenyl)methyl-methylamino]-4-oxobutanoate
CID 60636296
ethyl 2-[2-(3-methoxyphenyl)ethanethioyl]sulfanylacetate
CID 14294109
1-(2-methoxyphenyl)-3-(3-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2049348
ethyl 3-[[2-(3-methoxyphenoxy)acetyl]amino]propanoate
CID 47437768
ethyl 5-(3-methoxyphenyl)sulfonyl-4-oxopentanoate
CID 103485778
ethyl 3-(ethylamino)-3-(3-methoxyphenyl)propanoate
CID 65233774
ethyl 4-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-4-oxobutanoate
CID 41245104

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-(3-ethoxy-3-oxopropyl)-1,3-bis(3-methoxyphenyl)-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(3-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]propanoate (CID 10578710) is ethyl 3-[5-(3-ethoxy-3-oxopropyl)-1,3-bis(3-methoxyphenyl)-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(3-methoxyphenyl)-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(3-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]propanoate is CCOC(=O)CCC1(CCC(=O)OCC)C(=O)N(c2cccc(OC)c2)C(=S)N(c2cccc(OC)c2)C1=O.
What is the InChIKey of ethyl 3-[5-(3-ethoxy-3-oxopropyl)-1,3-bis(3-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]propanoate?
The InChIKey is GXAXXIXVEYUFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O8S/c1-5-37-23(31)13-15-28(16-14-24(32)38-6-2)25(33)29(19-9-7-11-21(17-19)35-3)27(39)30(26(28)34)20-10-8-12-22(18-20)36-4/h7-12,17-18H,5-6,13-16H2,1-4H3.
What are the key properties of ethyl 3-[5-(3-ethoxy-3-oxopropyl)-1,3-bis(3-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]propanoate?
ethyl 3-[5-(3-ethoxy-3-oxopropyl)-1,3-bis(3-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]propanoate has a molecular weight of 556.64 g/mol, XLogP of 4.04, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-(3-ethoxy-3-oxopropyl)-1,3-bis(3-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]propanoate is sourced from PubChem (CID 10578710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).