tert-butyl 3-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylidene]piperidine-1-carboxylate

C18H25N3O4S — CID 91034432

IUPACtert-butyl 3-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylidene]piperidine-1-carboxylate
SMILESC=CCn1c(O)c(C=C2CCCN(C(=O)OC(C)(C)C)C2)c(=O)[nH]c1=S
InChIInChI=1S/C18H25N3O4S/c1-5-8-21-15(23)13(14(22)19-16(21)26)10-12-7-6-9-20(11-12)17(24)25-18(2,3)4/h5,10,23H,1,6-9,11H2,2-4H3,(H,19,22,26)
InChIKeyVLTSXOOHDBNBRV-UHFFFAOYSA-N
MW379.48 g/mol
LogP3.21
Rot. Bonds3

About tert-butyl 3-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylidene]piperidine-1-carboxylate

tert-butyl 3-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylidene]piperidine-1-carboxylate (PubChem CID 91034432) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is tert-butyl 3-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylidene]piperidine-1-carboxylate
PubChem CID91034432
Molecular FormulaC18H25N3O4S
Molecular Weight379.48 g/mol
Exact Mass379.16
IUPAC Nametert-butyl 3-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylidene]piperidine-1-carboxylate
SMILESC=CCn1c(O)c(C=C2CCCN(C(=O)OC(C)(C)C)C2)c(=O)[nH]c1=S
InChIInChI=1S/C18H25N3O4S/c1-5-8-21-15(23)13(14(22)19-16(21)26)10-12-7-6-9-20(11-12)17(24)25-18(2,3)4/h5,10,23H,1,6-9,11H2,2-4H3,(H,19,22,26)
InChIKeyVLTSXOOHDBNBRV-UHFFFAOYSA-N
XLogP3.21
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[2-(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)ethenyl]piperidine-1-carboxylate
CID 91016433
tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate
CID 66681880
tert-butyl (3Z)-3-(2-methylsulfonyloxyethylidene)piperidine-1-carboxylate
CID 87770357
1-O-tert-butyl 3-O-prop-2-enyl 4-oxoazepane-1,3-dicarboxylate
CID 161265874
tert-butyl 3-[[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate
CID 24667432
tert-butyl 2,4-dioxo-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate
CID 11499967
tert-butyl 4,5-bis(ethenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162757444
tert-butyl 4-(methoxymethylidene)azepane-1-carboxylate
CID 70838203
tert-butyl (4Z)-4-(2-oxoethylidene)azepane-1-carboxylate
CID 87589381
ditert-butyl 6-methylidene-1,4-diazepane-1,4-dicarboxylate
CID 71305475
tert-butyl 3-[(3,5-difluoro-4-formylphenyl)methylidene]pyrrolidine-1-carboxylate
CID 170959890
tert-butyl 3,5-dioxo-4,4-bis(prop-2-enyl)piperidine-1-carboxylate
CID 171548647

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylidene]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylidene]piperidine-1-carboxylate (CID 91034432) is tert-butyl 3-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylidene]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylidene]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylidene]piperidine-1-carboxylate is C=CCn1c(O)c(C=C2CCCN(C(=O)OC(C)(C)C)C2)c(=O)[nH]c1=S.
What is the InChIKey of tert-butyl 3-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylidene]piperidine-1-carboxylate?
The InChIKey is VLTSXOOHDBNBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4S/c1-5-8-21-15(23)13(14(22)19-16(21)26)10-12-7-6-9-20(11-12)17(24)25-18(2,3)4/h5,10,23H,1,6-9,11H2,2-4H3,(H,19,22,26).
What are the key properties of tert-butyl 3-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylidene]piperidine-1-carboxylate?
tert-butyl 3-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylidene]piperidine-1-carboxylate has a molecular weight of 379.48 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylidene]piperidine-1-carboxylate is sourced from PubChem (CID 91034432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).