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

C17H13Cl2F2N3O2S — CID 29096338

IUPAC7-(3,4-dichlorophenyl)-5-(difluoromethyl)-1-(2-methoxyethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESCOCCn1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc(Cl)c(Cl)c3)nc21
InChIInChI=1S/C17H13Cl2F2N3O2S/c1-26-5-4-24-15-13(16(25)23-17(24)27)9(14(20)21)7-12(22-15)8-2-3-10(18)11(19)6-8/h2-3,6-7,14H,4-5H2,1H3,(H,23,25,27)
InChIKeyFIDHAONSNRLOJT-UHFFFAOYSA-N
MW432.28 g/mol
LogP5.01
Rot. Bonds5

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

7-(3,4-dichlorophenyl)-5-(difluoromethyl)-1-(2-methoxyethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (PubChem CID 29096338) has the molecular formula C17H13Cl2F2N3O2S and a molecular weight of 432.28 g/mol. Its IUPAC name is 7-(3,4-dichlorophenyl)-5-(difluoromethyl)-1-(2-methoxyethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(3,4-dichlorophenyl)-5-(difluoromethyl)-1-(2-methoxyethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
PubChem CID29096338
Molecular FormulaC17H13Cl2F2N3O2S
Molecular Weight432.28 g/mol
Exact Mass431.01
IUPAC Name7-(3,4-dichlorophenyl)-5-(difluoromethyl)-1-(2-methoxyethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESCOCCn1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc(Cl)c(Cl)c3)nc21
InChIInChI=1S/C17H13Cl2F2N3O2S/c1-26-5-4-24-15-13(16(25)23-17(24)27)9(14(20)21)7-12(22-15)8-2-3-10(18)11(19)6-8/h2-3,6-7,14H,4-5H2,1H3,(H,23,25,27)
InChIKeyFIDHAONSNRLOJT-UHFFFAOYSA-N
XLogP5.01
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.28
LogP ≤ 55.01
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-(3,4-dichlorophenyl)-5-(difluoromethyl)-1-(2-methoxyethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-(3,4-dichlorophenyl)-5-(difluoromethyl)-1-(2-methoxyethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (CID 29096338) is 7-(3,4-dichlorophenyl)-5-(difluoromethyl)-1-(2-methoxyethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-(3,4-dichlorophenyl)-5-(difluoromethyl)-1-(2-methoxyethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-(3,4-dichlorophenyl)-5-(difluoromethyl)-1-(2-methoxyethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is COCCn1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc(Cl)c(Cl)c3)nc21.
What is the InChIKey of 7-(3,4-dichlorophenyl)-5-(difluoromethyl)-1-(2-methoxyethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The InChIKey is FIDHAONSNRLOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2F2N3O2S/c1-26-5-4-24-15-13(16(25)23-17(24)27)9(14(20)21)7-12(22-15)8-2-3-10(18)11(19)6-8/h2-3,6-7,14H,4-5H2,1H3,(H,23,25,27).
What are the key properties of 7-(3,4-dichlorophenyl)-5-(difluoromethyl)-1-(2-methoxyethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
7-(3,4-dichlorophenyl)-5-(difluoromethyl)-1-(2-methoxyethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one has a molecular weight of 432.28 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dichlorophenyl)-5-(difluoromethyl)-1-(2-methoxyethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 29096338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).