2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide

C13H15N3O2S2 — CID 2131481

IUPAC2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CSc1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C13H15N3O2S2/c1-4-5-14-9(17)6-19-13-15-11(18)10-7(2)8(3)20-12(10)16-13/h4H,1,5-6H2,2-3H3,(H,14,17)(H,15,16,18)
InChIKeyUIVVYZRAUCJZHH-UHFFFAOYSA-N
MW309.42 g/mol
LogP2.00
Rot. Bonds5

About 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide

2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide (PubChem CID 2131481) has the molecular formula C13H15N3O2S2 and a molecular weight of 309.42 g/mol. Its IUPAC name is 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide
PubChem CID2131481
Molecular FormulaC13H15N3O2S2
Molecular Weight309.42 g/mol
Exact Mass309.06
IUPAC Name2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CSc1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C13H15N3O2S2/c1-4-5-14-9(17)6-19-13-15-11(18)10-7(2)8(3)20-12(10)16-13/h4H,1,5-6H2,2-3H3,(H,14,17)(H,15,16,18)
InChIKeyUIVVYZRAUCJZHH-UHFFFAOYSA-N
XLogP2.00
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide?
The IUPAC name of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide (CID 2131481) is 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide is C=CCNC(=O)CSc1nc2sc(C)c(C)c2c(=O)[nH]1.
What is the InChIKey of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide?
The InChIKey is UIVVYZRAUCJZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S2/c1-4-5-14-9(17)6-19-13-15-11(18)10-7(2)8(3)20-12(10)16-13/h4H,1,5-6H2,2-3H3,(H,14,17)(H,15,16,18).
What are the key properties of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide?
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide has a molecular weight of 309.42 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide is sourced from PubChem (CID 2131481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).