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

C16H25N3O3S2 — CID 155704810

IUPACethyl 2-[(Z)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]pent-1-enyl]sulfanylacetate
SMILESCCC/C=C(/Nc1c(C)n(C)c(=O)n(C)c1=S)SCC(=O)OCC
InChIInChI=1S/C16H25N3O3S2/c1-6-8-9-12(24-10-13(20)22-7-2)17-14-11(3)18(4)16(21)19(5)15(14)23/h9,17H,6-8,10H2,1-5H3/b12-9-
InChIKeyOMUJYZFXDXWOFO-XFXZXTDPSA-N
MW371.53 g/mol
LogP3.11
Rot. Bonds8

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

ethyl 2-[(Z)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]pent-1-enyl]sulfanylacetate (PubChem CID 155704810) has the molecular formula C16H25N3O3S2 and a molecular weight of 371.53 g/mol. Its IUPAC name is ethyl 2-[(Z)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]pent-1-enyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[(Z)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]pent-1-enyl]sulfanylacetate
PubChem CID155704810
Molecular FormulaC16H25N3O3S2
Molecular Weight371.53 g/mol
Exact Mass371.13
IUPAC Nameethyl 2-[(Z)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]pent-1-enyl]sulfanylacetate
SMILESCCC/C=C(/Nc1c(C)n(C)c(=O)n(C)c1=S)SCC(=O)OCC
InChIInChI=1S/C16H25N3O3S2/c1-6-8-9-12(24-10-13(20)22-7-2)17-14-11(3)18(4)16(21)19(5)15(14)23/h9,17H,6-8,10H2,1-5H3/b12-9-
InChIKeyOMUJYZFXDXWOFO-XFXZXTDPSA-N
XLogP3.11
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(Z)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]pent-1-enyl]sulfanylacetate?
The IUPAC name of ethyl 2-[(Z)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]pent-1-enyl]sulfanylacetate (CID 155704810) is ethyl 2-[(Z)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]pent-1-enyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[(Z)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]pent-1-enyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[(Z)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]pent-1-enyl]sulfanylacetate is CCC/C=C(/Nc1c(C)n(C)c(=O)n(C)c1=S)SCC(=O)OCC.
What is the InChIKey of ethyl 2-[(Z)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]pent-1-enyl]sulfanylacetate?
The InChIKey is OMUJYZFXDXWOFO-XFXZXTDPSA-N. The full InChI is InChI=1S/C16H25N3O3S2/c1-6-8-9-12(24-10-13(20)22-7-2)17-14-11(3)18(4)16(21)19(5)15(14)23/h9,17H,6-8,10H2,1-5H3/b12-9-.
What are the key properties of ethyl 2-[(Z)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]pent-1-enyl]sulfanylacetate?
ethyl 2-[(Z)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]pent-1-enyl]sulfanylacetate has a molecular weight of 371.53 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(Z)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]pent-1-enyl]sulfanylacetate is sourced from PubChem (CID 155704810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).