methyl (2S)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoate

C15H18N2O3S2 — CID 7885972

About methyl (2S)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoate

methyl (2S)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoate (PubChem CID 7885972) has the molecular formula C15H18N2O3S2 and a molecular weight of 338.45 g/mol. Its IUPAC name is methyl (2S)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoate
• PubChem CID: 7885972
• Molecular Formula: C15H18N2O3S2
• Molecular Weight: 338.45 g/mol
• Exact Mass: 338.08
• IUPAC Name: methyl (2S)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoate
• SMILES: C=CCn1c(S[C@@H](C)C(=O)OC)nc2sc(C)c(C)c2c1=O
• InChI: InChI=1S/C15H18N2O3S2/c1-6-7-17-13(18)11-8(2)9(3)21-12(11)16-15(17)22-10(4)14(19)20-5/h6,10H,1,7H2,2-5H3/t10-/m0/s1
• InChIKey: OWIFWUJOWCQREP-JTQLQIEISA-N
• XLogP: 2.91
• TPSA: 61.19 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.45
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoate?

The IUPAC name of methyl (2S)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoate (CID 7885972) is methyl (2S)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoate.

What is the SMILES notation for methyl (2S)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoate?

The canonical SMILES for methyl (2S)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoate is C=CCn1c(S[C@@H](C)C(=O)OC)nc2sc(C)c(C)c2c1=O.

What is the InChIKey of methyl (2S)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoate?

The InChIKey is OWIFWUJOWCQREP-JTQLQIEISA-N. The full InChI is InChI=1S/C15H18N2O3S2/c1-6-7-17-13(18)11-8(2)9(3)21-12(11)16-15(17)22-10(4)14(19)20-5/h6,10H,1,7H2,2-5H3/t10-/m0/s1.

What are the key properties of methyl (2S)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoate?

methyl (2S)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoate has a molecular weight of 338.45 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoate is sourced from PubChem (CID 7885972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).