N-[(5-chlorothiophen-2-yl)methyl]-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-prop-2-enylacetamide

C22H17ClFN3O2S2 — CID 30762223

About N-[(5-chlorothiophen-2-yl)methyl]-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-prop-2-enylacetamide

N-[(5-chlorothiophen-2-yl)methyl]-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-prop-2-enylacetamide (PubChem CID 30762223) has the molecular formula C22H17ClFN3O2S2 and a molecular weight of 473.98 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-prop-2-enylacetamide.

Molecular Properties

• Compound Name: N-[(5-chlorothiophen-2-yl)methyl]-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-prop-2-enylacetamide
• PubChem CID: 30762223
• Molecular Formula: C22H17ClFN3O2S2
• Molecular Weight: 473.98 g/mol
• Exact Mass: 473.04
• IUPAC Name: N-[(5-chlorothiophen-2-yl)methyl]-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-prop-2-enylacetamide
• SMILES: C=CCN(Cc1ccc(Cl)s1)C(=O)Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O
• InChI: InChI=1S/C22H17ClFN3O2S2/c1-2-9-26(10-16-7-8-18(23)31-16)19(28)11-27-13-25-21-20(22(27)29)17(12-30-21)14-3-5-15(24)6-4-14/h2-8,12-13H,1,9-11H2
• InChIKey: USNXDLSUNBAQER-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 55.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.98
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-prop-2-enylacetamide?

The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-prop-2-enylacetamide (CID 30762223) is N-[(5-chlorothiophen-2-yl)methyl]-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-prop-2-enylacetamide.

What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-prop-2-enylacetamide?

The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-prop-2-enylacetamide is C=CCN(Cc1ccc(Cl)s1)C(=O)Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O.

What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-prop-2-enylacetamide?

The InChIKey is USNXDLSUNBAQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN3O2S2/c1-2-9-26(10-16-7-8-18(23)31-16)19(28)11-27-13-25-21-20(22(27)29)17(12-30-21)14-3-5-15(24)6-4-14/h2-8,12-13H,1,9-11H2.

What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-prop-2-enylacetamide?

N-[(5-chlorothiophen-2-yl)methyl]-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-prop-2-enylacetamide has a molecular weight of 473.98 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-chlorothiophen-2-yl)methyl]-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-prop-2-enylacetamide is sourced from PubChem (CID 30762223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).