benzyl 4-[[6-hydroxy-4-oxo-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-5-yl]methylidene]piperidine-1-carboxylate

C30H27N3O5S — CID 90886825

IUPACbenzyl 4-[[6-hydroxy-4-oxo-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-5-yl]methylidene]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(=Cc2c(O)n(-c3ccc(Oc4ccccc4)cc3)c(=S)[nH]c2=O)CC1
InChIInChI=1S/C30H27N3O5S/c34-27-26(19-21-15-17-32(18-16-21)30(36)37-20-22-7-3-1-4-8-22)28(35)33(29(39)31-27)23-11-13-25(14-12-23)38-24-9-5-2-6-10-24/h1-14,19,35H,15-18,20H2,(H,31,34,39)
InChIKeyCSXYIEBLPFKQFG-UHFFFAOYSA-N
MW541.63 g/mol
LogP6.21
Rot. Bonds6

About benzyl 4-[[6-hydroxy-4-oxo-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-5-yl]methylidene]piperidine-1-carboxylate

benzyl 4-[[6-hydroxy-4-oxo-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-5-yl]methylidene]piperidine-1-carboxylate (PubChem CID 90886825) has the molecular formula C30H27N3O5S and a molecular weight of 541.63 g/mol. Its IUPAC name is benzyl 4-[[6-hydroxy-4-oxo-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-5-yl]methylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[6-hydroxy-4-oxo-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-5-yl]methylidene]piperidine-1-carboxylate
PubChem CID90886825
Molecular FormulaC30H27N3O5S
Molecular Weight541.63 g/mol
Exact Mass541.17
IUPAC Namebenzyl 4-[[6-hydroxy-4-oxo-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-5-yl]methylidene]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(=Cc2c(O)n(-c3ccc(Oc4ccccc4)cc3)c(=S)[nH]c2=O)CC1
InChIInChI=1S/C30H27N3O5S/c34-27-26(19-21-15-17-32(18-16-21)30(36)37-20-22-7-3-1-4-8-22)28(35)33(29(39)31-27)23-11-13-25(14-12-23)38-24-9-5-2-6-10-24/h1-14,19,35H,15-18,20H2,(H,31,34,39)
InChIKeyCSXYIEBLPFKQFG-UHFFFAOYSA-N
XLogP6.21
TPSA96.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.63
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl 4-[[6-hydroxy-4-oxo-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-5-yl]methylidene]piperidine-1-carboxylate with MolForge

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Related Compounds

6-hydroxy-5-[(5-methylimidazol-4-ylidene)methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 136655184
benzyl 4-(piperidin-1-ylmethylidene)piperidine-1-carboxylate
CID 86642880
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate
CID 54123735
4-(4-phenoxyphenyl)sulfonyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 86690059
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
benzyl 4-(2-ethenylbut-2-enylidene)piperidine-1-carboxylate
CID 123761482
benzyl 3-amino-2-oxo-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepine-7-carboxylate
CID 137491010
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl piperidine-1-carboxylate
CID 158057698
benzyl 3-hydroxy-4-[(4-phenoxyphenyl)sulfonylamino]pyrrolidine-1-carboxylate
CID 68561745

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[6-hydroxy-4-oxo-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-5-yl]methylidene]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[6-hydroxy-4-oxo-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-5-yl]methylidene]piperidine-1-carboxylate (CID 90886825) is benzyl 4-[[6-hydroxy-4-oxo-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-5-yl]methylidene]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[6-hydroxy-4-oxo-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-5-yl]methylidene]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[6-hydroxy-4-oxo-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-5-yl]methylidene]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(=Cc2c(O)n(-c3ccc(Oc4ccccc4)cc3)c(=S)[nH]c2=O)CC1.
What is the InChIKey of benzyl 4-[[6-hydroxy-4-oxo-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-5-yl]methylidene]piperidine-1-carboxylate?
The InChIKey is CSXYIEBLPFKQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O5S/c34-27-26(19-21-15-17-32(18-16-21)30(36)37-20-22-7-3-1-4-8-22)28(35)33(29(39)31-27)23-11-13-25(14-12-23)38-24-9-5-2-6-10-24/h1-14,19,35H,15-18,20H2,(H,31,34,39).
What are the key properties of benzyl 4-[[6-hydroxy-4-oxo-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-5-yl]methylidene]piperidine-1-carboxylate?
benzyl 4-[[6-hydroxy-4-oxo-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-5-yl]methylidene]piperidine-1-carboxylate has a molecular weight of 541.63 g/mol, XLogP of 6.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[6-hydroxy-4-oxo-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-5-yl]methylidene]piperidine-1-carboxylate is sourced from PubChem (CID 90886825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).