2-[5-(4-chlorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide

C22H22ClN3O3S2 — CID 3565261

About 2-[5-(4-chlorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide

2-[5-(4-chlorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3565261) has the molecular formula C22H22ClN3O3S2 and a molecular weight of 476.02 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-(4-chlorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
• PubChem CID: 3565261
• Molecular Formula: C22H22ClN3O3S2
• Molecular Weight: 476.02 g/mol
• Exact Mass: 475.08
• IUPAC Name: 2-[5-(4-chlorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
• SMILES: C=CCn1c(SCC(=O)NCC2CCCO2)nc2scc(-c3ccc(Cl)cc3)c2c1=O
• InChI: InChI=1S/C22H22ClN3O3S2/c1-2-9-26-21(28)19-17(14-5-7-15(23)8-6-14)12-30-20(19)25-22(26)31-13-18(27)24-11-16-4-3-10-29-16/h2,5-8,12,16H,1,3-4,9-11,13H2,(H,24,27)
• InChIKey: PPVVQGGMQMVODB-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.02
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
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-[5-(4-chlorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?

The IUPAC name of 2-[5-(4-chlorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide (CID 3565261) is 2-[5-(4-chlorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[5-(4-chlorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?

The canonical SMILES for 2-[5-(4-chlorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide is C=CCn1c(SCC(=O)NCC2CCCO2)nc2scc(-c3ccc(Cl)cc3)c2c1=O.

What is the InChIKey of 2-[5-(4-chlorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?

The InChIKey is PPVVQGGMQMVODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3S2/c1-2-9-26-21(28)19-17(14-5-7-15(23)8-6-14)12-30-20(19)25-22(26)31-13-18(27)24-11-16-4-3-10-29-16/h2,5-8,12,16H,1,3-4,9-11,13H2,(H,24,27).

What are the key properties of 2-[5-(4-chlorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?

2-[5-(4-chlorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 476.02 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(4-chlorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3565261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).