propan-2-yl 2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate

C14H16N2O3S2 — CID 102603041

IUPACpropan-2-yl 2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
SMILESC=CCn1c(SCC(=O)OC(C)C)nc2sccc2c1=O
InChIInChI=1S/C14H16N2O3S2/c1-4-6-16-13(18)10-5-7-20-12(10)15-14(16)21-8-11(17)19-9(2)3/h4-5,7,9H,1,6,8H2,2-3H3
InChIKeyZACCLJHCBZKUNG-UHFFFAOYSA-N
MW324.43 g/mol
LogP2.69
Rot. Bonds6

About propan-2-yl 2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate

propan-2-yl 2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate (PubChem CID 102603041) has the molecular formula C14H16N2O3S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is propan-2-yl 2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Namepropan-2-yl 2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
PubChem CID102603041
Molecular FormulaC14H16N2O3S2
Molecular Weight324.43 g/mol
Exact Mass324.06
IUPAC Namepropan-2-yl 2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
SMILESC=CCn1c(SCC(=O)OC(C)C)nc2sccc2c1=O
InChIInChI=1S/C14H16N2O3S2/c1-4-6-16-13(18)10-5-7-20-12(10)15-14(16)21-8-11(17)19-9(2)3/h4-5,7,9H,1,6,8H2,2-3H3
InChIKeyZACCLJHCBZKUNG-UHFFFAOYSA-N
XLogP2.69
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylpropyl)-2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 42794276
N,N-diethyl-2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 78764090
2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 130188489
N-(2-acetylphenyl)-2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 29243747
2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 78764245
N-(2-methylpropyl)-2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 51234622
2-[1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 55418279
2-(2-phenylethylsulfanyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 112784888
3-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanenitrile
CID 17400646
N-(furan-2-ylmethyl)-2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 7201820
2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 78764191
N-(2-methylpropylcarbamoyl)-2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 46803072

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate?
The IUPAC name of propan-2-yl 2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate (CID 102603041) is propan-2-yl 2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for propan-2-yl 2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for propan-2-yl 2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate is C=CCn1c(SCC(=O)OC(C)C)nc2sccc2c1=O.
What is the InChIKey of propan-2-yl 2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate?
The InChIKey is ZACCLJHCBZKUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S2/c1-4-6-16-13(18)10-5-7-20-12(10)15-14(16)21-8-11(17)19-9(2)3/h4-5,7,9H,1,6,8H2,2-3H3.
What are the key properties of propan-2-yl 2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate?
propan-2-yl 2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate has a molecular weight of 324.43 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 102603041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).