6-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

C16H14N2O2S3 — CID 1076158

IUPAC6-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCC(=O)c2cccs2)nc2sc(C)cc2c1=O
InChIInChI=1S/C16H14N2O2S3/c1-3-6-18-15(20)11-8-10(2)23-14(11)17-16(18)22-9-12(19)13-5-4-7-21-13/h3-5,7-8H,1,6,9H2,2H3
InChIKeyXLMCPNJKLUUVNU-UHFFFAOYSA-N
MW362.50 g/mol
LogP3.99
Rot. Bonds6

About 6-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

6-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (PubChem CID 1076158) has the molecular formula C16H14N2O2S3 and a molecular weight of 362.50 g/mol. Its IUPAC name is 6-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
PubChem CID1076158
Molecular FormulaC16H14N2O2S3
Molecular Weight362.50 g/mol
Exact Mass362.02
IUPAC Name6-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCC(=O)c2cccs2)nc2sc(C)cc2c1=O
InChIInChI=1S/C16H14N2O2S3/c1-3-6-18-15(20)11-8-10(2)23-14(11)17-16(18)22-9-12(19)13-5-4-7-21-13/h3-5,7-8H,1,6,9H2,2H3
InChIKeyXLMCPNJKLUUVNU-UHFFFAOYSA-N
XLogP3.99
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 ≤ 53.99
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 6-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (CID 1076158) is 6-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is C=CCn1c(SCC(=O)c2cccs2)nc2sc(C)cc2c1=O.
What is the InChIKey of 6-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is XLMCPNJKLUUVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S3/c1-3-6-18-15(20)11-8-10(2)23-14(11)17-16(18)22-9-12(19)13-5-4-7-21-13/h3-5,7-8H,1,6,9H2,2H3.
What are the key properties of 6-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
6-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 362.50 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 1076158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).