ethyl 4-[(Z)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]pent-1-enyl]sulfanylbutanoate

C18H29N3O3S2 — CID 155185416

IUPACethyl 4-[(Z)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]pent-1-enyl]sulfanylbutanoate
SMILESCCC/C=C(/Nc1c(C)n(C)c(=O)n(C)c1=S)SCCCC(=O)OCC
InChIInChI=1S/C18H29N3O3S2/c1-6-8-10-14(26-12-9-11-15(22)24-7-2)19-16-13(3)20(4)18(23)21(5)17(16)25/h10,19H,6-9,11-12H2,1-5H3/b14-10-
InChIKeyIXPZOCDXVIMOBZ-UVTDQMKNSA-N
MW399.58 g/mol
LogP3.89
Rot. Bonds10

About ethyl 4-[(Z)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]pent-1-enyl]sulfanylbutanoate

ethyl 4-[(Z)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]pent-1-enyl]sulfanylbutanoate (PubChem CID 155185416) has the molecular formula C18H29N3O3S2 and a molecular weight of 399.58 g/mol. Its IUPAC name is ethyl 4-[(Z)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]pent-1-enyl]sulfanylbutanoate.

Molecular Properties

Compound Nameethyl 4-[(Z)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]pent-1-enyl]sulfanylbutanoate
PubChem CID155185416
Molecular FormulaC18H29N3O3S2
Molecular Weight399.58 g/mol
Exact Mass399.17
IUPAC Nameethyl 4-[(Z)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]pent-1-enyl]sulfanylbutanoate
SMILESCCC/C=C(/Nc1c(C)n(C)c(=O)n(C)c1=S)SCCCC(=O)OCC
InChIInChI=1S/C18H29N3O3S2/c1-6-8-10-14(26-12-9-11-15(22)24-7-2)19-16-13(3)20(4)18(23)21(5)17(16)25/h10,19H,6-9,11-12H2,1-5H3/b14-10-
InChIKeyIXPZOCDXVIMOBZ-UVTDQMKNSA-N
XLogP3.89
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(Z)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]pent-1-enyl]sulfanylbutanoate?
The IUPAC name of ethyl 4-[(Z)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]pent-1-enyl]sulfanylbutanoate (CID 155185416) is ethyl 4-[(Z)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]pent-1-enyl]sulfanylbutanoate.
What is the SMILES notation for ethyl 4-[(Z)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]pent-1-enyl]sulfanylbutanoate?
The canonical SMILES for ethyl 4-[(Z)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]pent-1-enyl]sulfanylbutanoate is CCC/C=C(/Nc1c(C)n(C)c(=O)n(C)c1=S)SCCCC(=O)OCC.
What is the InChIKey of ethyl 4-[(Z)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]pent-1-enyl]sulfanylbutanoate?
The InChIKey is IXPZOCDXVIMOBZ-UVTDQMKNSA-N. The full InChI is InChI=1S/C18H29N3O3S2/c1-6-8-10-14(26-12-9-11-15(22)24-7-2)19-16-13(3)20(4)18(23)21(5)17(16)25/h10,19H,6-9,11-12H2,1-5H3/b14-10-.
What are the key properties of ethyl 4-[(Z)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]pent-1-enyl]sulfanylbutanoate?
ethyl 4-[(Z)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]pent-1-enyl]sulfanylbutanoate has a molecular weight of 399.58 g/mol, XLogP of 3.89, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(Z)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]pent-1-enyl]sulfanylbutanoate is sourced from PubChem (CID 155185416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).