3-(2-methylprop-2-enyl)-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylthieno[2,3-d]pyrimidin-4-one

C16H14N2O2S3 — CID 127033974

IUPAC3-(2-methylprop-2-enyl)-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylthieno[2,3-d]pyrimidin-4-one
SMILESC=C(C)Cn1c(SCC(=O)c2cccs2)nc2sccc2c1=O
InChIInChI=1S/C16H14N2O2S3/c1-10(2)8-18-15(20)11-5-7-22-14(11)17-16(18)23-9-12(19)13-4-3-6-21-13/h3-7H,1,8-9H2,2H3
InChIKeyVYZYEYPLFCWULX-UHFFFAOYSA-N
MW362.50 g/mol
LogP4.07
Rot. Bonds6

About 3-(2-methylprop-2-enyl)-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylthieno[2,3-d]pyrimidin-4-one

3-(2-methylprop-2-enyl)-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylthieno[2,3-d]pyrimidin-4-one (PubChem CID 127033974) has the molecular formula C16H14N2O2S3 and a molecular weight of 362.50 g/mol. Its IUPAC name is 3-(2-methylprop-2-enyl)-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(2-methylprop-2-enyl)-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylthieno[2,3-d]pyrimidin-4-one
PubChem CID127033974
Molecular FormulaC16H14N2O2S3
Molecular Weight362.50 g/mol
Exact Mass362.02
IUPAC Name3-(2-methylprop-2-enyl)-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylthieno[2,3-d]pyrimidin-4-one
SMILESC=C(C)Cn1c(SCC(=O)c2cccs2)nc2sccc2c1=O
InChIInChI=1S/C16H14N2O2S3/c1-10(2)8-18-15(20)11-5-7-22-14(11)17-16(18)23-9-12(19)13-4-3-6-21-13/h3-7H,1,8-9H2,2H3
InChIKeyVYZYEYPLFCWULX-UHFFFAOYSA-N
XLogP4.07
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylprop-2-enyl)-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(2-methylprop-2-enyl)-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylthieno[2,3-d]pyrimidin-4-one (CID 127033974) is 3-(2-methylprop-2-enyl)-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(2-methylprop-2-enyl)-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(2-methylprop-2-enyl)-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylthieno[2,3-d]pyrimidin-4-one is C=C(C)Cn1c(SCC(=O)c2cccs2)nc2sccc2c1=O.
What is the InChIKey of 3-(2-methylprop-2-enyl)-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is VYZYEYPLFCWULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S3/c1-10(2)8-18-15(20)11-5-7-22-14(11)17-16(18)23-9-12(19)13-4-3-6-21-13/h3-7H,1,8-9H2,2H3.
What are the key properties of 3-(2-methylprop-2-enyl)-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylthieno[2,3-d]pyrimidin-4-one?
3-(2-methylprop-2-enyl)-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 362.50 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylprop-2-enyl)-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 127033974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).