7-(4-chlorophenyl)-1-methyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid

C15H10ClN3O3S — CID 29090931

IUPAC7-(4-chlorophenyl)-1-methyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid
SMILESCn1c(=S)[nH]c(=O)c2c(C(=O)O)cc(-c3ccc(Cl)cc3)nc21
InChIInChI=1S/C15H10ClN3O3S/c1-19-12-11(13(20)18-15(19)23)9(14(21)22)6-10(17-12)7-2-4-8(16)5-3-7/h2-6H,1H3,(H,21,22)(H,18,20,23)
InChIKeyWGNVBVNFUNGHKQ-UHFFFAOYSA-N
MW347.78 g/mol
LogP3.01
Rot. Bonds2

About 7-(4-chlorophenyl)-1-methyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid

7-(4-chlorophenyl)-1-methyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid (PubChem CID 29090931) has the molecular formula C15H10ClN3O3S and a molecular weight of 347.78 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-1-methyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name7-(4-chlorophenyl)-1-methyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid
PubChem CID29090931
Molecular FormulaC15H10ClN3O3S
Molecular Weight347.78 g/mol
Exact Mass347.01
IUPAC Name7-(4-chlorophenyl)-1-methyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid
SMILESCn1c(=S)[nH]c(=O)c2c(C(=O)O)cc(-c3ccc(Cl)cc3)nc21
InChIInChI=1S/C15H10ClN3O3S/c1-19-12-11(13(20)18-15(19)23)9(14(21)22)6-10(17-12)7-2-4-8(16)5-3-7/h2-6H,1H3,(H,21,22)(H,18,20,23)
InChIKeyWGNVBVNFUNGHKQ-UHFFFAOYSA-N
XLogP3.01
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.78
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-(4-bromophenyl)-1-methyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 29090271
methyl 7-(4-chlorophenyl)-1-(2-methylpropyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
CID 4827614
3-(4-chlorophenyl)-6-oxo-1H-pyridazine-5-carboxylic acid
CID 82445716
1-(2-methoxyethyl)-7-(3-nitrophenyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid
CID 44823626
5,7-bis(4-chlorophenyl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one
CID 6199734
methyl 7-(3,4-dichlorophenyl)-1-ethyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate
CID 44822075
methyl 1-butyl-4-oxo-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate
CID 29096665
2-(4-chlorophenyl)-8-propan-2-ylquinoline-4-carboxylic acid
CID 3973517
2-(4-chlorophenyl)-6,7-dimethylquinoline-4-carboxylic acid
CID 18073531
3-(4-chlorophenyl)-6-(4-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 71821260
6-(4-chlorophenyl)-3-(4-fluorophenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 22548743
7-chloro-5-methyl-2-(4-methylphenyl)quinoline-4-carboxylic acid
CID 91527839

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-1-methyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid?
The IUPAC name of 7-(4-chlorophenyl)-1-methyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid (CID 29090931) is 7-(4-chlorophenyl)-1-methyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 7-(4-chlorophenyl)-1-methyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid?
The canonical SMILES for 7-(4-chlorophenyl)-1-methyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid is Cn1c(=S)[nH]c(=O)c2c(C(=O)O)cc(-c3ccc(Cl)cc3)nc21.
What is the InChIKey of 7-(4-chlorophenyl)-1-methyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid?
The InChIKey is WGNVBVNFUNGHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3O3S/c1-19-12-11(13(20)18-15(19)23)9(14(21)22)6-10(17-12)7-2-4-8(16)5-3-7/h2-6H,1H3,(H,21,22)(H,18,20,23).
What are the key properties of 7-(4-chlorophenyl)-1-methyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid?
7-(4-chlorophenyl)-1-methyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid has a molecular weight of 347.78 g/mol, XLogP of 3.01, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-1-methyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 29090931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).