2-[[5-[(Z)-but-1-en-3-ynyl]-4-methylthiophen-2-yl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one

C15H14N2OS2 — CID 139472115

IUPAC2-[[5-[(Z)-but-1-en-3-ynyl]-4-methylthiophen-2-yl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
SMILESC#C/C=C\c1sc(CSc2nc(C)cc(=O)[nH]2)cc1C
InChIInChI=1S/C15H14N2OS2/c1-4-5-6-13-10(2)7-12(20-13)9-19-15-16-11(3)8-14(18)17-15/h1,5-8H,9H2,2-3H3,(H,16,17,18)/b6-5-
InChIKeyOSSYQGNTZFNPDH-WAYWQWQTSA-N
MW302.42 g/mol
LogP3.39
Rot. Bonds4

About 2-[[5-[(Z)-but-1-en-3-ynyl]-4-methylthiophen-2-yl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one

2-[[5-[(Z)-but-1-en-3-ynyl]-4-methylthiophen-2-yl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 139472115) has the molecular formula C15H14N2OS2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 2-[[5-[(Z)-but-1-en-3-ynyl]-4-methylthiophen-2-yl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[[5-[(Z)-but-1-en-3-ynyl]-4-methylthiophen-2-yl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID139472115
Molecular FormulaC15H14N2OS2
Molecular Weight302.42 g/mol
Exact Mass302.05
IUPAC Name2-[[5-[(Z)-but-1-en-3-ynyl]-4-methylthiophen-2-yl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
SMILESC#C/C=C\c1sc(CSc2nc(C)cc(=O)[nH]2)cc1C
InChIInChI=1S/C15H14N2OS2/c1-4-5-6-13-10(2)7-12(20-13)9-19-15-16-11(3)8-14(18)17-15/h1,5-8H,9H2,2-3H3,(H,16,17,18)/b6-5-
InChIKeyOSSYQGNTZFNPDH-WAYWQWQTSA-N
XLogP3.39
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(Z)-but-1-en-3-ynyl]-4-methylthiophen-2-yl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[[5-[(Z)-but-1-en-3-ynyl]-4-methylthiophen-2-yl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one (CID 139472115) is 2-[[5-[(Z)-but-1-en-3-ynyl]-4-methylthiophen-2-yl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[[5-[(Z)-but-1-en-3-ynyl]-4-methylthiophen-2-yl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[[5-[(Z)-but-1-en-3-ynyl]-4-methylthiophen-2-yl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one is C#C/C=C\c1sc(CSc2nc(C)cc(=O)[nH]2)cc1C.
What is the InChIKey of 2-[[5-[(Z)-but-1-en-3-ynyl]-4-methylthiophen-2-yl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is OSSYQGNTZFNPDH-WAYWQWQTSA-N. The full InChI is InChI=1S/C15H14N2OS2/c1-4-5-6-13-10(2)7-12(20-13)9-19-15-16-11(3)8-14(18)17-15/h1,5-8H,9H2,2-3H3,(H,16,17,18)/b6-5-.
What are the key properties of 2-[[5-[(Z)-but-1-en-3-ynyl]-4-methylthiophen-2-yl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
2-[[5-[(Z)-but-1-en-3-ynyl]-4-methylthiophen-2-yl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 302.42 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(Z)-but-1-en-3-ynyl]-4-methylthiophen-2-yl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 139472115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).