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

C18H15F2N3O2S — CID 29090094

IUPAC7-cyclopropyl-5-(difluoromethyl)-1-(2-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESCOc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)F)cc(C3CC3)nc21
InChIInChI=1S/C18H15F2N3O2S/c1-25-13-5-3-2-4-12(13)23-16-14(17(24)22-18(23)26)10(15(19)20)8-11(21-16)9-6-7-9/h2-5,8-9,15H,6-7H2,1H3,(H,22,24,26)
InChIKeyHJOHNRAAOOSKOS-UHFFFAOYSA-N
MW375.40 g/mol
LogP4.27
Rot. Bonds4

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

7-cyclopropyl-5-(difluoromethyl)-1-(2-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (PubChem CID 29090094) has the molecular formula C18H15F2N3O2S and a molecular weight of 375.40 g/mol. Its IUPAC name is 7-cyclopropyl-5-(difluoromethyl)-1-(2-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-cyclopropyl-5-(difluoromethyl)-1-(2-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
PubChem CID29090094
Molecular FormulaC18H15F2N3O2S
Molecular Weight375.40 g/mol
Exact Mass375.09
IUPAC Name7-cyclopropyl-5-(difluoromethyl)-1-(2-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESCOc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)F)cc(C3CC3)nc21
InChIInChI=1S/C18H15F2N3O2S/c1-25-13-5-3-2-4-12(13)23-16-14(17(24)22-18(23)26)10(15(19)20)8-11(21-16)9-6-7-9/h2-5,8-9,15H,6-7H2,1H3,(H,22,24,26)
InChIKeyHJOHNRAAOOSKOS-UHFFFAOYSA-N
XLogP4.27
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 7-cyclopropyl-5-(difluoromethyl)-1-(2-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-cyclopropyl-5-(difluoromethyl)-1-(2-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (CID 29090094) is 7-cyclopropyl-5-(difluoromethyl)-1-(2-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-cyclopropyl-5-(difluoromethyl)-1-(2-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-cyclopropyl-5-(difluoromethyl)-1-(2-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is COc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)F)cc(C3CC3)nc21.
What is the InChIKey of 7-cyclopropyl-5-(difluoromethyl)-1-(2-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The InChIKey is HJOHNRAAOOSKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N3O2S/c1-25-13-5-3-2-4-12(13)23-16-14(17(24)22-18(23)26)10(15(19)20)8-11(21-16)9-6-7-9/h2-5,8-9,15H,6-7H2,1H3,(H,22,24,26).
What are the key properties of 7-cyclopropyl-5-(difluoromethyl)-1-(2-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
7-cyclopropyl-5-(difluoromethyl)-1-(2-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one has a molecular weight of 375.40 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopropyl-5-(difluoromethyl)-1-(2-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 29090094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).