ethyl (E)-2-methyl-3-(2-methylsulfanyl-4-oxo-3H-pteridin-6-yl)prop-2-enoate

C13H14N4O3S — CID 135798458

IUPACethyl (E)-2-methyl-3-(2-methylsulfanyl-4-oxo-3H-pteridin-6-yl)prop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1cnc2nc(SC)[nH]c(=O)c2n1
InChIInChI=1S/C13H14N4O3S/c1-4-20-12(19)7(2)5-8-6-14-10-9(15-8)11(18)17-13(16-10)21-3/h5-6H,4H2,1-3H3,(H,14,16,17,18)/b7-5+
InChIKeyMZDPJNQOPJREJR-FNORWQNLSA-N
MW306.35 g/mol
LogP1.40
Rot. Bonds4

About ethyl (E)-2-methyl-3-(2-methylsulfanyl-4-oxo-3H-pteridin-6-yl)prop-2-enoate

ethyl (E)-2-methyl-3-(2-methylsulfanyl-4-oxo-3H-pteridin-6-yl)prop-2-enoate (PubChem CID 135798458) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is ethyl (E)-2-methyl-3-(2-methylsulfanyl-4-oxo-3H-pteridin-6-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-methyl-3-(2-methylsulfanyl-4-oxo-3H-pteridin-6-yl)prop-2-enoate
PubChem CID135798458
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Nameethyl (E)-2-methyl-3-(2-methylsulfanyl-4-oxo-3H-pteridin-6-yl)prop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1cnc2nc(SC)[nH]c(=O)c2n1
InChIInChI=1S/C13H14N4O3S/c1-4-20-12(19)7(2)5-8-6-14-10-9(15-8)11(18)17-13(16-10)21-3/h5-6H,4H2,1-3H3,(H,14,16,17,18)/b7-5+
InChIKeyMZDPJNQOPJREJR-FNORWQNLSA-N
XLogP1.40
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-methyl-3-(2-methylsulfanyl-4-oxo-3H-pteridin-6-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-2-methyl-3-(2-methylsulfanyl-4-oxo-3H-pteridin-6-yl)prop-2-enoate (CID 135798458) is ethyl (E)-2-methyl-3-(2-methylsulfanyl-4-oxo-3H-pteridin-6-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-methyl-3-(2-methylsulfanyl-4-oxo-3H-pteridin-6-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-methyl-3-(2-methylsulfanyl-4-oxo-3H-pteridin-6-yl)prop-2-enoate is CCOC(=O)/C(C)=C/c1cnc2nc(SC)[nH]c(=O)c2n1.
What is the InChIKey of ethyl (E)-2-methyl-3-(2-methylsulfanyl-4-oxo-3H-pteridin-6-yl)prop-2-enoate?
The InChIKey is MZDPJNQOPJREJR-FNORWQNLSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-4-20-12(19)7(2)5-8-6-14-10-9(15-8)11(18)17-13(16-10)21-3/h5-6H,4H2,1-3H3,(H,14,16,17,18)/b7-5+.
What are the key properties of ethyl (E)-2-methyl-3-(2-methylsulfanyl-4-oxo-3H-pteridin-6-yl)prop-2-enoate?
ethyl (E)-2-methyl-3-(2-methylsulfanyl-4-oxo-3H-pteridin-6-yl)prop-2-enoate has a molecular weight of 306.35 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-methyl-3-(2-methylsulfanyl-4-oxo-3H-pteridin-6-yl)prop-2-enoate is sourced from PubChem (CID 135798458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).