7-[4-(difluoromethoxy)-3-methoxyphenyl]-1-prop-2-enyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one

C19H14F5N3O3S — CID 29090842

IUPAC7-[4-(difluoromethoxy)-3-methoxyphenyl]-1-prop-2-enyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(OC(F)F)c(OC)c3)nc21
InChIInChI=1S/C19H14F5N3O3S/c1-3-6-27-15-14(16(28)26-18(27)31)10(19(22,23)24)8-11(25-15)9-4-5-12(30-17(20)21)13(7-9)29-2/h3-5,7-8,17H,1,6H2,2H3,(H,26,28,31)
InChIKeyOGCRNFNJFBQHBS-UHFFFAOYSA-N
MW459.40 g/mol
LogP4.94
Rot. Bonds6

About 7-[4-(difluoromethoxy)-3-methoxyphenyl]-1-prop-2-enyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one

7-[4-(difluoromethoxy)-3-methoxyphenyl]-1-prop-2-enyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (PubChem CID 29090842) has the molecular formula C19H14F5N3O3S and a molecular weight of 459.40 g/mol. Its IUPAC name is 7-[4-(difluoromethoxy)-3-methoxyphenyl]-1-prop-2-enyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[4-(difluoromethoxy)-3-methoxyphenyl]-1-prop-2-enyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
PubChem CID29090842
Molecular FormulaC19H14F5N3O3S
Molecular Weight459.40 g/mol
Exact Mass459.07
IUPAC Name7-[4-(difluoromethoxy)-3-methoxyphenyl]-1-prop-2-enyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(OC(F)F)c(OC)c3)nc21
InChIInChI=1S/C19H14F5N3O3S/c1-3-6-27-15-14(16(28)26-18(27)31)10(19(22,23)24)8-11(25-15)9-4-5-12(30-17(20)21)13(7-9)29-2/h3-5,7-8,17H,1,6H2,2H3,(H,26,28,31)
InChIKeyOGCRNFNJFBQHBS-UHFFFAOYSA-N
XLogP4.94
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.40
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(difluoromethoxy)-3-methoxyphenyl]-1-prop-2-enyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-[4-(difluoromethoxy)-3-methoxyphenyl]-1-prop-2-enyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (CID 29090842) is 7-[4-(difluoromethoxy)-3-methoxyphenyl]-1-prop-2-enyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-[4-(difluoromethoxy)-3-methoxyphenyl]-1-prop-2-enyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-[4-(difluoromethoxy)-3-methoxyphenyl]-1-prop-2-enyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is C=CCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(OC(F)F)c(OC)c3)nc21.
What is the InChIKey of 7-[4-(difluoromethoxy)-3-methoxyphenyl]-1-prop-2-enyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is OGCRNFNJFBQHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F5N3O3S/c1-3-6-27-15-14(16(28)26-18(27)31)10(19(22,23)24)8-11(25-15)9-4-5-12(30-17(20)21)13(7-9)29-2/h3-5,7-8,17H,1,6H2,2H3,(H,26,28,31).
What are the key properties of 7-[4-(difluoromethoxy)-3-methoxyphenyl]-1-prop-2-enyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
7-[4-(difluoromethoxy)-3-methoxyphenyl]-1-prop-2-enyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 459.40 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(difluoromethoxy)-3-methoxyphenyl]-1-prop-2-enyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 29090842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).