(E)-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-[(2S)-1-(methylsulfanylmethylsulfinyl)propan-2-yl]prop-2-enamide

C13H19N3O4S2 — CID 6438494

IUPAC(E)-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-[(2S)-1-(methylsulfanylmethylsulfinyl)propan-2-yl]prop-2-enamide
SMILESCSCS(=O)C[C@H](C)NC(=O)/C=C/c1c(C)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C13H19N3O4S2/c1-8(6-22(20)7-21-3)14-11(17)5-4-10-9(2)15-13(19)16-12(10)18/h4-5,8H,6-7H2,1-3H3,(H,14,17)(H2,15,16,18,19)/b5-4+/t8-,22?/m0/s1
InChIKeySOVWAAKGEFZZPG-NIVOHANNSA-N
MW345.45 g/mol
LogP-0.04
Rot. Bonds7

About (E)-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-[(2S)-1-(methylsulfanylmethylsulfinyl)propan-2-yl]prop-2-enamide

(E)-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-[(2S)-1-(methylsulfanylmethylsulfinyl)propan-2-yl]prop-2-enamide (PubChem CID 6438494) has the molecular formula C13H19N3O4S2 and a molecular weight of 345.45 g/mol. Its IUPAC name is (E)-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-[(2S)-1-(methylsulfanylmethylsulfinyl)propan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-[(2S)-1-(methylsulfanylmethylsulfinyl)propan-2-yl]prop-2-enamide
PubChem CID6438494
Molecular FormulaC13H19N3O4S2
Molecular Weight345.45 g/mol
Exact Mass345.08
IUPAC Name(E)-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-[(2S)-1-(methylsulfanylmethylsulfinyl)propan-2-yl]prop-2-enamide
SMILESCSCS(=O)C[C@H](C)NC(=O)/C=C/c1c(C)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C13H19N3O4S2/c1-8(6-22(20)7-21-3)14-11(17)5-4-10-9(2)15-13(19)16-12(10)18/h4-5,8H,6-7H2,1-3H3,(H,14,17)(H2,15,16,18,19)/b5-4+/t8-,22?/m0/s1
InChIKeySOVWAAKGEFZZPG-NIVOHANNSA-N
XLogP-0.04
TPSA111.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (E)-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-[(2S)-1-(methylsulfanylmethylsulfinyl)propan-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-[(2S)-1-(methylsulfanylmethylsulfinyl)propan-2-yl]prop-2-enamide (CID 6438494) is (E)-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-[(2S)-1-(methylsulfanylmethylsulfinyl)propan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-[(2S)-1-(methylsulfanylmethylsulfinyl)propan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-[(2S)-1-(methylsulfanylmethylsulfinyl)propan-2-yl]prop-2-enamide is CSCS(=O)C[C@H](C)NC(=O)/C=C/c1c(C)[nH]c(=O)[nH]c1=O.
What is the InChIKey of (E)-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-[(2S)-1-(methylsulfanylmethylsulfinyl)propan-2-yl]prop-2-enamide?
The InChIKey is SOVWAAKGEFZZPG-NIVOHANNSA-N. The full InChI is InChI=1S/C13H19N3O4S2/c1-8(6-22(20)7-21-3)14-11(17)5-4-10-9(2)15-13(19)16-12(10)18/h4-5,8H,6-7H2,1-3H3,(H,14,17)(H2,15,16,18,19)/b5-4+/t8-,22?/m0/s1.
What are the key properties of (E)-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-[(2S)-1-(methylsulfanylmethylsulfinyl)propan-2-yl]prop-2-enamide?
(E)-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-[(2S)-1-(methylsulfanylmethylsulfinyl)propan-2-yl]prop-2-enamide has a molecular weight of 345.45 g/mol, XLogP of -0.04, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-[(2S)-1-(methylsulfanylmethylsulfinyl)propan-2-yl]prop-2-enamide is sourced from PubChem (CID 6438494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).