2-[3-[(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methylindol-1-yl]-N-(oxolan-2-ylmethyl)acetamide

C23H26N4O4S — CID 5069919

IUPAC2-[3-[(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methylindol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCCN1C(=O)C(=Cc2c(C)n(CC(=O)NCC3CCCO3)c3ccccc23)C(=O)NC1=S
InChIInChI=1S/C23H26N4O4S/c1-3-26-22(30)18(21(29)25-23(26)32)11-17-14(2)27(19-9-5-4-8-16(17)19)13-20(28)24-12-15-7-6-10-31-15/h4-5,8-9,11,15H,3,6-7,10,12-13H2,1-2H3,(H,24,28)(H,25,29,32)
InChIKeyAMKFXZQNTYUFQD-UHFFFAOYSA-N
MW454.55 g/mol
LogP1.89
Rot. Bonds6

About 2-[3-[(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methylindol-1-yl]-N-(oxolan-2-ylmethyl)acetamide

2-[3-[(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methylindol-1-yl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 5069919) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is 2-[3-[(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methylindol-1-yl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[3-[(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methylindol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID5069919
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC Name2-[3-[(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methylindol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCCN1C(=O)C(=Cc2c(C)n(CC(=O)NCC3CCCO3)c3ccccc23)C(=O)NC1=S
InChIInChI=1S/C23H26N4O4S/c1-3-26-22(30)18(21(29)25-23(26)32)11-17-14(2)27(19-9-5-4-8-16(17)19)13-20(28)24-12-15-7-6-10-31-15/h4-5,8-9,11,15H,3,6-7,10,12-13H2,1-2H3,(H,24,28)(H,25,29,32)
InChIKeyAMKFXZQNTYUFQD-UHFFFAOYSA-N
XLogP1.89
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 51.89
H-Bond Donors ≤ 52
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-[3-[(Z)-(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methylindol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 6262622
2-[3-[(E)-(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2189913
2-[2-methyl-3-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 143304643
2-[3-[[1-(furan-2-ylmethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 2939717
2-[2-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide iodide
CID 171669005
2-(3-cyano-2-methylindol-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 668670
2-[3-[(E)-(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 41140881
N-cyclopropyl-2-[3-[(E)-(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetamide
CID 2186603
2-[3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 126132204
N-[[(2R)-oxolan-2-yl]methyl]-2-[3-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
CID 126137201
2-(3-methyl-1-oxoisoquinolin-2-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 126478767
2-[7-ethyl-3-[(E)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1006237

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methylindol-1-yl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[3-[(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methylindol-1-yl]-N-(oxolan-2-ylmethyl)acetamide (CID 5069919) is 2-[3-[(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methylindol-1-yl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[3-[(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methylindol-1-yl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[3-[(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methylindol-1-yl]-N-(oxolan-2-ylmethyl)acetamide is CCN1C(=O)C(=Cc2c(C)n(CC(=O)NCC3CCCO3)c3ccccc23)C(=O)NC1=S.
What is the InChIKey of 2-[3-[(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methylindol-1-yl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is AMKFXZQNTYUFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-3-26-22(30)18(21(29)25-23(26)32)11-17-14(2)27(19-9-5-4-8-16(17)19)13-20(28)24-12-15-7-6-10-31-15/h4-5,8-9,11,15H,3,6-7,10,12-13H2,1-2H3,(H,24,28)(H,25,29,32).
What are the key properties of 2-[3-[(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methylindol-1-yl]-N-(oxolan-2-ylmethyl)acetamide?
2-[3-[(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methylindol-1-yl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 454.55 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methylindol-1-yl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 5069919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).