7-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-1-(pyridin-3-ylmethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one

C19H14N4O4S — CID 135638232

IUPAC7-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-1-(pyridin-3-ylmethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESCc1cc(O)c(-c2ccc3c(=O)[nH]c(=S)n(Cc4cccnc4)c3n2)c(=O)o1
InChIInChI=1S/C19H14N4O4S/c1-10-7-14(24)15(18(26)27-10)13-5-4-12-16(21-13)23(19(28)22-17(12)25)9-11-3-2-6-20-8-11/h2-8,24H,9H2,1H3,(H,22,25,28)
InChIKeyUEWGTQWYPPTUEM-UHFFFAOYSA-N
MW394.41 g/mol
LogP2.53
Rot. Bonds3

About 7-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-1-(pyridin-3-ylmethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one

7-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-1-(pyridin-3-ylmethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (PubChem CID 135638232) has the molecular formula C19H14N4O4S and a molecular weight of 394.41 g/mol. Its IUPAC name is 7-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-1-(pyridin-3-ylmethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-1-(pyridin-3-ylmethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
PubChem CID135638232
Molecular FormulaC19H14N4O4S
Molecular Weight394.41 g/mol
Exact Mass394.07
IUPAC Name7-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-1-(pyridin-3-ylmethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESCc1cc(O)c(-c2ccc3c(=O)[nH]c(=S)n(Cc4cccnc4)c3n2)c(=O)o1
InChIInChI=1S/C19H14N4O4S/c1-10-7-14(24)15(18(26)27-10)13-5-4-12-16(21-13)23(19(28)22-17(12)25)9-11-3-2-6-20-8-11/h2-8,24H,9H2,1H3,(H,22,25,28)
InChIKeyUEWGTQWYPPTUEM-UHFFFAOYSA-N
XLogP2.53
TPSA114.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-(2-hydroxy-4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 146048788
7-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-1-(3-methoxyphenyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 135638894
7-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-1-(4-methoxyphenyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 135638739
4-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 17221226
7-hydroxy-2-propan-2-yl-3-(pyridin-3-ylmethyl)quinazolin-4-one
CID 67112722
1-[(4-chlorophenyl)methyl]-7-(7-hydroxy-3,4,8-trimethyl-2-oxochromen-6-yl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 146048774
5-methoxy-3-(pyridin-3-ylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 115321637
4-hydroxy-3-[6-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-4-(2-hydroxynaphthalen-1-yl)-2-pyridinyl]-6-methylpyran-2-one
CID 139215217
6-hydroxy-5-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-pyridin-3-ylmethyl]-1,3-dimethylpyrimidine-2,4-dione
CID 163201135
1-ethyl-3-methyl-6-(pyridin-3-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79305870
7-(2-hydroxy-4-methoxyphenyl)-1-(2-phenylethyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 146048739
4-hydroxy-6-methyl-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-1-(pyridin-3-ylmethyl)pyridin-2-one
CID 54742081

Frequently Asked Questions

What is the IUPAC name of 7-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-1-(pyridin-3-ylmethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-1-(pyridin-3-ylmethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (CID 135638232) is 7-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-1-(pyridin-3-ylmethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-1-(pyridin-3-ylmethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-1-(pyridin-3-ylmethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is Cc1cc(O)c(-c2ccc3c(=O)[nH]c(=S)n(Cc4cccnc4)c3n2)c(=O)o1.
What is the InChIKey of 7-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-1-(pyridin-3-ylmethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The InChIKey is UEWGTQWYPPTUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O4S/c1-10-7-14(24)15(18(26)27-10)13-5-4-12-16(21-13)23(19(28)22-17(12)25)9-11-3-2-6-20-8-11/h2-8,24H,9H2,1H3,(H,22,25,28).
What are the key properties of 7-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-1-(pyridin-3-ylmethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
7-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-1-(pyridin-3-ylmethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one has a molecular weight of 394.41 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-1-(pyridin-3-ylmethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135638232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).