1-cyclopropyl-5-(difluoromethyl)-7-(4-ethylphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one

C19H17F2N3OS — CID 29090223

IUPAC1-cyclopropyl-5-(difluoromethyl)-7-(4-ethylphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESCCc1ccc(-c2cc(C(F)F)c3c(=O)[nH]c(=S)n(C4CC4)c3n2)cc1
InChIInChI=1S/C19H17F2N3OS/c1-2-10-3-5-11(6-4-10)14-9-13(16(20)21)15-17(22-14)24(12-7-8-12)19(26)23-18(15)25/h3-6,9,12,16H,2,7-8H2,1H3,(H,23,25,26)
InChIKeyNTMSJEQULMBUNR-UHFFFAOYSA-N
MW373.43 g/mol
LogP4.96
Rot. Bonds4

About 1-cyclopropyl-5-(difluoromethyl)-7-(4-ethylphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one

1-cyclopropyl-5-(difluoromethyl)-7-(4-ethylphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (PubChem CID 29090223) has the molecular formula C19H17F2N3OS and a molecular weight of 373.43 g/mol. Its IUPAC name is 1-cyclopropyl-5-(difluoromethyl)-7-(4-ethylphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-cyclopropyl-5-(difluoromethyl)-7-(4-ethylphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
PubChem CID29090223
Molecular FormulaC19H17F2N3OS
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name1-cyclopropyl-5-(difluoromethyl)-7-(4-ethylphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESCCc1ccc(-c2cc(C(F)F)c3c(=O)[nH]c(=S)n(C4CC4)c3n2)cc1
InChIInChI=1S/C19H17F2N3OS/c1-2-10-3-5-11(6-4-10)14-9-13(16(20)21)15-17(22-14)24(12-7-8-12)19(26)23-18(15)25/h3-6,9,12,16H,2,7-8H2,1H3,(H,23,25,26)
InChIKeyNTMSJEQULMBUNR-UHFFFAOYSA-N
XLogP4.96
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-5-(difluoromethyl)-7-(4-ethylphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 1-cyclopropyl-5-(difluoromethyl)-7-(4-ethylphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (CID 29090223) is 1-cyclopropyl-5-(difluoromethyl)-7-(4-ethylphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 1-cyclopropyl-5-(difluoromethyl)-7-(4-ethylphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 1-cyclopropyl-5-(difluoromethyl)-7-(4-ethylphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is CCc1ccc(-c2cc(C(F)F)c3c(=O)[nH]c(=S)n(C4CC4)c3n2)cc1.
What is the InChIKey of 1-cyclopropyl-5-(difluoromethyl)-7-(4-ethylphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The InChIKey is NTMSJEQULMBUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3OS/c1-2-10-3-5-11(6-4-10)14-9-13(16(20)21)15-17(22-14)24(12-7-8-12)19(26)23-18(15)25/h3-6,9,12,16H,2,7-8H2,1H3,(H,23,25,26).
What are the key properties of 1-cyclopropyl-5-(difluoromethyl)-7-(4-ethylphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
1-cyclopropyl-5-(difluoromethyl)-7-(4-ethylphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one has a molecular weight of 373.43 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-5-(difluoromethyl)-7-(4-ethylphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 29090223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).