methyl 2-[(1-benzyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-4,5-dimethoxybenzoate

C22H21N3O6S — CID 3928481

IUPACmethyl 2-[(1-benzyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1/N=C/c1c(O)n(Cc2ccccc2)c(=S)[nH]c1=O
InChIInChI=1S/C22H21N3O6S/c1-29-17-9-14(21(28)31-3)16(10-18(17)30-2)23-11-15-19(26)24-22(32)25(20(15)27)12-13-7-5-4-6-8-13/h4-11,27H,12H2,1-3H3,(H,24,26,32)/b23-11+
InChIKeyMEHJRKDSCDHYMG-FOKLQQMPSA-N
MW455.49 g/mol
LogP3.21
Rot. Bonds7

About methyl 2-[(1-benzyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-4,5-dimethoxybenzoate

methyl 2-[(1-benzyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-4,5-dimethoxybenzoate (PubChem CID 3928481) has the molecular formula C22H21N3O6S and a molecular weight of 455.49 g/mol. Its IUPAC name is methyl 2-[(1-benzyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-4,5-dimethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[(1-benzyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-4,5-dimethoxybenzoate
PubChem CID3928481
Molecular FormulaC22H21N3O6S
Molecular Weight455.49 g/mol
Exact Mass455.12
IUPAC Namemethyl 2-[(1-benzyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1/N=C/c1c(O)n(Cc2ccccc2)c(=S)[nH]c1=O
InChIInChI=1S/C22H21N3O6S/c1-29-17-9-14(21(28)31-3)16(10-18(17)30-2)23-11-15-19(26)24-22(32)25(20(15)27)12-13-7-5-4-6-8-13/h4-11,27H,12H2,1-3H3,(H,24,26,32)/b23-11+
InChIKeyMEHJRKDSCDHYMG-FOKLQQMPSA-N
XLogP3.21
TPSA115.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-benzyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-4,5-dimethoxybenzoate?
The IUPAC name of methyl 2-[(1-benzyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-4,5-dimethoxybenzoate (CID 3928481) is methyl 2-[(1-benzyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-4,5-dimethoxybenzoate.
What is the SMILES notation for methyl 2-[(1-benzyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-4,5-dimethoxybenzoate?
The canonical SMILES for methyl 2-[(1-benzyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-4,5-dimethoxybenzoate is COC(=O)c1cc(OC)c(OC)cc1/N=C/c1c(O)n(Cc2ccccc2)c(=S)[nH]c1=O.
What is the InChIKey of methyl 2-[(1-benzyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-4,5-dimethoxybenzoate?
The InChIKey is MEHJRKDSCDHYMG-FOKLQQMPSA-N. The full InChI is InChI=1S/C22H21N3O6S/c1-29-17-9-14(21(28)31-3)16(10-18(17)30-2)23-11-15-19(26)24-22(32)25(20(15)27)12-13-7-5-4-6-8-13/h4-11,27H,12H2,1-3H3,(H,24,26,32)/b23-11+.
What are the key properties of methyl 2-[(1-benzyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-4,5-dimethoxybenzoate?
methyl 2-[(1-benzyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-4,5-dimethoxybenzoate has a molecular weight of 455.49 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-benzyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-4,5-dimethoxybenzoate is sourced from PubChem (CID 3928481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).