2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

C17H21N3O3S2 — CID 78764245

About 2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (PubChem CID 78764245) has the molecular formula C17H21N3O3S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is 2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
• PubChem CID: 78764245
• Molecular Formula: C17H21N3O3S2
• Molecular Weight: 379.51 g/mol
• Exact Mass: 379.10
• IUPAC Name: 2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
• SMILES: C=CCn1c(SCC(=O)N2CC(C)OC(C)C2)nc2sccc2c1=O
• InChI: InChI=1S/C17H21N3O3S2/c1-4-6-20-16(22)13-5-7-24-15(13)18-17(20)25-10-14(21)19-8-11(2)23-12(3)9-19/h4-5,7,11-12H,1,6,8-10H2,2-3H3
• InChIKey: DQHBXBVUZMDXCC-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 64.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.51
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (CID 78764245) is 2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is C=CCn1c(SCC(=O)N2CC(C)OC(C)C2)nc2sccc2c1=O.

What is the InChIKey of 2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?

The InChIKey is DQHBXBVUZMDXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S2/c1-4-6-20-16(22)13-5-7-24-15(13)18-17(20)25-10-14(21)19-8-11(2)23-12(3)9-19/h4-5,7,11-12H,1,6,8-10H2,2-3H3.

What are the key properties of 2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?

2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 379.51 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 78764245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).