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

C18H15Cl2F2N3O2S — CID 29091178

IUPAC7-(3,4-dichlorophenyl)-5-(difluoromethyl)-1-(3-methoxypropyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESCOCCCn1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc(Cl)c(Cl)c3)nc21
InChIInChI=1S/C18H15Cl2F2N3O2S/c1-27-6-2-5-25-16-14(17(26)24-18(25)28)10(15(21)22)8-13(23-16)9-3-4-11(19)12(20)7-9/h3-4,7-8,15H,2,5-6H2,1H3,(H,24,26,28)
InChIKeyDTGVVYHONLHVSB-UHFFFAOYSA-N
MW446.31 g/mol
LogP5.40
Rot. Bonds6

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

7-(3,4-dichlorophenyl)-5-(difluoromethyl)-1-(3-methoxypropyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (PubChem CID 29091178) has the molecular formula C18H15Cl2F2N3O2S and a molecular weight of 446.31 g/mol. Its IUPAC name is 7-(3,4-dichlorophenyl)-5-(difluoromethyl)-1-(3-methoxypropyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(3,4-dichlorophenyl)-5-(difluoromethyl)-1-(3-methoxypropyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
PubChem CID29091178
Molecular FormulaC18H15Cl2F2N3O2S
Molecular Weight446.31 g/mol
Exact Mass445.02
IUPAC Name7-(3,4-dichlorophenyl)-5-(difluoromethyl)-1-(3-methoxypropyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESCOCCCn1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc(Cl)c(Cl)c3)nc21
InChIInChI=1S/C18H15Cl2F2N3O2S/c1-27-6-2-5-25-16-14(17(26)24-18(25)28)10(15(21)22)8-13(23-16)9-3-4-11(19)12(20)7-9/h3-4,7-8,15H,2,5-6H2,1H3,(H,24,26,28)
InChIKeyDTGVVYHONLHVSB-UHFFFAOYSA-N
XLogP5.40
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.31
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-methoxypropyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-(3,4-dichlorophenyl)-5-(difluoromethyl)-1-(3-methoxypropyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (CID 29091178) is 7-(3,4-dichlorophenyl)-5-(difluoromethyl)-1-(3-methoxypropyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-(3,4-dichlorophenyl)-5-(difluoromethyl)-1-(3-methoxypropyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-(3,4-dichlorophenyl)-5-(difluoromethyl)-1-(3-methoxypropyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is COCCCn1c(=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-(3-methoxypropyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The InChIKey is DTGVVYHONLHVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2F2N3O2S/c1-27-6-2-5-25-16-14(17(26)24-18(25)28)10(15(21)22)8-13(23-16)9-3-4-11(19)12(20)7-9/h3-4,7-8,15H,2,5-6H2,1H3,(H,24,26,28).
What are the key properties of 7-(3,4-dichlorophenyl)-5-(difluoromethyl)-1-(3-methoxypropyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
7-(3,4-dichlorophenyl)-5-(difluoromethyl)-1-(3-methoxypropyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one has a molecular weight of 446.31 g/mol, XLogP of 5.40, 6 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-(3-methoxypropyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 29091178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).