1-[(2S)-butan-2-yl]-7-(4-ethylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one

C20H20F3N3OS — CID 51854426

About 1-[(2S)-butan-2-yl]-7-(4-ethylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one

1-[(2S)-butan-2-yl]-7-(4-ethylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (PubChem CID 51854426) has the molecular formula C20H20F3N3OS and a molecular weight of 407.46 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-7-(4-ethylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 1-[(2S)-butan-2-yl]-7-(4-ethylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
• PubChem CID: 51854426
• Molecular Formula: C20H20F3N3OS
• Molecular Weight: 407.46 g/mol
• Exact Mass: 407.13
• IUPAC Name: 1-[(2S)-butan-2-yl]-7-(4-ethylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
• SMILES: CCc1ccc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n([C@@H](C)CC)c3n2)cc1
• InChI: InChI=1S/C20H20F3N3OS/c1-4-11(3)26-17-16(18(27)25-19(26)28)14(20(21,22)23)10-15(24-17)13-8-6-12(5-2)7-9-13/h6-11H,4-5H2,1-3H3,(H,25,27,28)/t11-/m0/s1
• InChIKey: BZVQPPFSRGDYNV-NSHDSACASA-N
• XLogP: 5.67
• TPSA: 50.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.46
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-7-(4-ethylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?

The IUPAC name of 1-[(2S)-butan-2-yl]-7-(4-ethylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (CID 51854426) is 1-[(2S)-butan-2-yl]-7-(4-ethylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 1-[(2S)-butan-2-yl]-7-(4-ethylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?

The canonical SMILES for 1-[(2S)-butan-2-yl]-7-(4-ethylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is CCc1ccc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n([C@@H](C)CC)c3n2)cc1.

What is the InChIKey of 1-[(2S)-butan-2-yl]-7-(4-ethylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?

The InChIKey is BZVQPPFSRGDYNV-NSHDSACASA-N. The full InChI is InChI=1S/C20H20F3N3OS/c1-4-11(3)26-17-16(18(27)25-19(26)28)14(20(21,22)23)10-15(24-17)13-8-6-12(5-2)7-9-13/h6-11H,4-5H2,1-3H3,(H,25,27,28)/t11-/m0/s1.

What are the key properties of 1-[(2S)-butan-2-yl]-7-(4-ethylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?

1-[(2S)-butan-2-yl]-7-(4-ethylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 407.46 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-butan-2-yl]-7-(4-ethylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 51854426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).