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

C22H15F2N3O4S — CID 29090102

IUPAC7-(1,3-benzodioxol-5-yl)-5-(difluoromethyl)-1-(2-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESCOc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc4c(c3)OCO4)nc21
InChIInChI=1S/C22H15F2N3O4S/c1-29-15-5-3-2-4-14(15)27-20-18(21(28)26-22(27)32)12(19(23)24)9-13(25-20)11-6-7-16-17(8-11)31-10-30-16/h2-9,19H,10H2,1H3,(H,26,28,32)
InChIKeyMQJVXQLIKMXVLQ-UHFFFAOYSA-N
MW455.44 g/mol
LogP4.79
Rot. Bonds4

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

7-(1,3-benzodioxol-5-yl)-5-(difluoromethyl)-1-(2-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (PubChem CID 29090102) has the molecular formula C22H15F2N3O4S and a molecular weight of 455.44 g/mol. Its IUPAC name is 7-(1,3-benzodioxol-5-yl)-5-(difluoromethyl)-1-(2-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(1,3-benzodioxol-5-yl)-5-(difluoromethyl)-1-(2-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
PubChem CID29090102
Molecular FormulaC22H15F2N3O4S
Molecular Weight455.44 g/mol
Exact Mass455.08
IUPAC Name7-(1,3-benzodioxol-5-yl)-5-(difluoromethyl)-1-(2-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESCOc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc4c(c3)OCO4)nc21
InChIInChI=1S/C22H15F2N3O4S/c1-29-15-5-3-2-4-14(15)27-20-18(21(28)26-22(27)32)12(19(23)24)9-13(25-20)11-6-7-16-17(8-11)31-10-30-16/h2-9,19H,10H2,1H3,(H,26,28,32)
InChIKeyMQJVXQLIKMXVLQ-UHFFFAOYSA-N
XLogP4.79
TPSA78.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-(4,6-dimethylpyridin-2-yl)quinoline-4-carboxamide
CID 1292951
1-[2-(3,4-Dimethoxyphenyl)ethyl]-5,7-dimethyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
CID 44246406
N-(1,3-benzodioxol-5-yl)-6-(3-methoxyphenyl)-2-morpholin-4-ylpyridine-3-carboxamide
CID 172436374
N-(4-methyl-5-oxochromeno[4,3-b]pyridin-2-yl)-1,3-benzodioxole-5-carboxamide
CID 4199714
1-cyclopropyl-7-[4-(difluoromethoxy)-3-methoxyphenyl]-2-sulfanyl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4(1H)-one
CID 19614214
5-(difluoromethyl)-7-(4-fluorophenyl)-1-(2-methoxyphenyl)-2-sulfanylpyrido[2,3-d]pyrimidin-4(1H)-one
CID 29090081
5-(difluoromethyl)-1-(2-ethoxyphenyl)-7-(3-methoxyphenyl)-2-sulfanylpyrido[2,3-d]pyrimidin-4(1H)-one
CID 29090083
5-(difluoromethyl)-7-(3,4-dimethoxyphenyl)-1-(2-ethoxyphenyl)-2-sulfanylpyrido[2,3-d]pyrimidin-4(1H)-one
CID 29090084
5-(difluoromethyl)-1-(2-ethoxyphenyl)-7-(furan-2-yl)-2-sulfanylpyrido[2,3-d]pyrimidin-4(1H)-one
CID 29090087
5-(difluoromethyl)-1-(2-methoxyphenyl)-7-phenyl-2-sulfanylpyrido[2,3-d]pyrimidin-4(1H)-one
CID 29090089
5-(difluoromethyl)-1-(2-methoxyphenyl)-7-(3-methoxyphenyl)-2-sulfanylpyrido[2,3-d]pyrimidin-4(1H)-one
CID 29090090
7-cyclopropyl-5-(difluoromethyl)-1-(2-methoxyphenyl)-2-sulfanylpyrido[2,3-d]pyrimidin-4(1H)-one
CID 29090094

Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzodioxol-5-yl)-5-(difluoromethyl)-1-(2-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-(1,3-benzodioxol-5-yl)-5-(difluoromethyl)-1-(2-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (CID 29090102) is 7-(1,3-benzodioxol-5-yl)-5-(difluoromethyl)-1-(2-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-(1,3-benzodioxol-5-yl)-5-(difluoromethyl)-1-(2-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-(1,3-benzodioxol-5-yl)-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(-c3ccc4c(c3)OCO4)nc21.
What is the InChIKey of 7-(1,3-benzodioxol-5-yl)-5-(difluoromethyl)-1-(2-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The InChIKey is MQJVXQLIKMXVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2N3O4S/c1-29-15-5-3-2-4-14(15)27-20-18(21(28)26-22(27)32)12(19(23)24)9-13(25-20)11-6-7-16-17(8-11)31-10-30-16/h2-9,19H,10H2,1H3,(H,26,28,32).
What are the key properties of 7-(1,3-benzodioxol-5-yl)-5-(difluoromethyl)-1-(2-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
7-(1,3-benzodioxol-5-yl)-5-(difluoromethyl)-1-(2-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one has a molecular weight of 455.44 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-benzodioxol-5-yl)-5-(difluoromethyl)-1-(2-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 29090102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).