1-[(2R)-butan-2-yl]-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one

C20H18F3N3O3S — CID 29096139

About 1-[(2R)-butan-2-yl]-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one

1-[(2R)-butan-2-yl]-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (PubChem CID 29096139) has the molecular formula C20H18F3N3O3S and a molecular weight of 437.44 g/mol. Its IUPAC name is 1-[(2R)-butan-2-yl]-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 1-[(2R)-butan-2-yl]-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
• PubChem CID: 29096139
• Molecular Formula: C20H18F3N3O3S
• Molecular Weight: 437.44 g/mol
• Exact Mass: 437.10
• IUPAC Name: 1-[(2R)-butan-2-yl]-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
• SMILES: CC[C@@H](C)n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc4c(c3)OCCO4)nc21
• InChI: InChI=1S/C20H18F3N3O3S/c1-3-10(2)26-17-16(18(27)25-19(26)30)12(20(21,22)23)9-13(24-17)11-4-5-14-15(8-11)29-7-6-28-14/h4-5,8-10H,3,6-7H2,1-2H3,(H,25,27,30)/t10-/m1/s1
• InChIKey: LAEHGXNWOWRXEF-SNVBAGLBSA-N
• XLogP: 4.88
• TPSA: 69.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.44
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-butan-2-yl]-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?

The IUPAC name of 1-[(2R)-butan-2-yl]-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (CID 29096139) is 1-[(2R)-butan-2-yl]-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 1-[(2R)-butan-2-yl]-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?

The canonical SMILES for 1-[(2R)-butan-2-yl]-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is CC[C@@H](C)n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc4c(c3)OCCO4)nc21.

What is the InChIKey of 1-[(2R)-butan-2-yl]-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?

The InChIKey is LAEHGXNWOWRXEF-SNVBAGLBSA-N. The full InChI is InChI=1S/C20H18F3N3O3S/c1-3-10(2)26-17-16(18(27)25-19(26)30)12(20(21,22)23)9-13(24-17)11-4-5-14-15(8-11)29-7-6-28-14/h4-5,8-10H,3,6-7H2,1-2H3,(H,25,27,30)/t10-/m1/s1.

What are the key properties of 1-[(2R)-butan-2-yl]-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?

1-[(2R)-butan-2-yl]-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 437.44 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-butan-2-yl]-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 29096139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).