methyl 4-[[2-[2-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)ethenylidene]-3,3-dimethylindol-1-yl]methyl]benzoate

C29H31N3O4S — CID 90961395

IUPACmethyl 4-[[2-[2-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)ethenylidene]-3,3-dimethylindol-1-yl]methyl]benzoate
SMILESCCn1c(O)c(C=C=C2N(Cc3ccc(C(=O)OC)cc3)c3ccccc3C2(C)C)c(=O)n(CC)c1=S
InChIInChI=1S/C29H31N3O4S/c1-6-30-25(33)21(26(34)31(7-2)28(30)37)16-17-24-29(3,4)22-10-8-9-11-23(22)32(24)18-19-12-14-20(15-13-19)27(35)36-5/h8-16,33H,6-7,18H2,1-5H3
InChIKeyQGHDAHWJJIGOAQ-UHFFFAOYSA-N
MW517.65 g/mol
LogP5.41
Rot. Bonds6

About methyl 4-[[2-[2-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)ethenylidene]-3,3-dimethylindol-1-yl]methyl]benzoate

methyl 4-[[2-[2-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)ethenylidene]-3,3-dimethylindol-1-yl]methyl]benzoate (PubChem CID 90961395) has the molecular formula C29H31N3O4S and a molecular weight of 517.65 g/mol. Its IUPAC name is methyl 4-[[2-[2-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)ethenylidene]-3,3-dimethylindol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[2-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)ethenylidene]-3,3-dimethylindol-1-yl]methyl]benzoate
PubChem CID90961395
Molecular FormulaC29H31N3O4S
Molecular Weight517.65 g/mol
Exact Mass517.20
IUPAC Namemethyl 4-[[2-[2-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)ethenylidene]-3,3-dimethylindol-1-yl]methyl]benzoate
SMILESCCn1c(O)c(C=C=C2N(Cc3ccc(C(=O)OC)cc3)c3ccccc3C2(C)C)c(=O)n(CC)c1=S
InChIInChI=1S/C29H31N3O4S/c1-6-30-25(33)21(26(34)31(7-2)28(30)37)16-17-24-29(3,4)22-10-8-9-11-23(22)32(24)18-19-12-14-20(15-13-19)27(35)36-5/h8-16,33H,6-7,18H2,1-5H3
InChIKeyQGHDAHWJJIGOAQ-UHFFFAOYSA-N
XLogP5.41
TPSA76.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.65
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[2-[4-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)buta-2,3-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
CID 91190912
2-[4-hydroxy-5-[2-[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]ethenyl]-3-methyl-2,6-dioxopyrimidin-1-yl]ethyl 2-methylprop-2-enoate
CID 90920931
methyl 4-[(2-oxospiro[indole-3,3'-oxolane]-1-yl)methyl]benzoate
CID 139460504
methyl 4-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]benzoate
CID 7242335
4-[2-[1-[[4-[1,5-bis[4-(dibutylamino)phenyl]-5-[4-[[2-[2-[5-(dimethylamino)-3-oxo-2-phenyl-1H-pyrazol-4-yl]ethenylidene]-3,3-dimethylindol-1-yl]methyl]phenyl]penta-1,3-dienyl]phenyl]methyl]-3,3-dimethylindol-2-ylidene]ethenyl]-5-(dimethylamino)-2-phenyl-1H-pyrazol-3-one
CID 90780787
methyl 4-[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]benzoate
CID 102121064
methyl 4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
CID 17047028
3-[(E)-(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione
CID 89433108
methyl 4-[[(4R)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]methyl]benzoate
CID 2705977
1-benzyl-3,3-dimethylindole-2-thione
CID 848846
methyl 4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]benzoate
CID 59388667
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CID 6377358

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[2-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)ethenylidene]-3,3-dimethylindol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[2-[2-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)ethenylidene]-3,3-dimethylindol-1-yl]methyl]benzoate (CID 90961395) is methyl 4-[[2-[2-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)ethenylidene]-3,3-dimethylindol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[2-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)ethenylidene]-3,3-dimethylindol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-[2-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)ethenylidene]-3,3-dimethylindol-1-yl]methyl]benzoate is CCn1c(O)c(C=C=C2N(Cc3ccc(C(=O)OC)cc3)c3ccccc3C2(C)C)c(=O)n(CC)c1=S.
What is the InChIKey of methyl 4-[[2-[2-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)ethenylidene]-3,3-dimethylindol-1-yl]methyl]benzoate?
The InChIKey is QGHDAHWJJIGOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4S/c1-6-30-25(33)21(26(34)31(7-2)28(30)37)16-17-24-29(3,4)22-10-8-9-11-23(22)32(24)18-19-12-14-20(15-13-19)27(35)36-5/h8-16,33H,6-7,18H2,1-5H3.
What are the key properties of methyl 4-[[2-[2-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)ethenylidene]-3,3-dimethylindol-1-yl]methyl]benzoate?
methyl 4-[[2-[2-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)ethenylidene]-3,3-dimethylindol-1-yl]methyl]benzoate has a molecular weight of 517.65 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[2-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)ethenylidene]-3,3-dimethylindol-1-yl]methyl]benzoate is sourced from PubChem (CID 90961395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).