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

C18H15N3O3S — CID 29091486

IUPAC7-cyclopropyl-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid
SMILESCc1cccc(-n2c(=S)[nH]c(=O)c3c(C(=O)O)cc(C4CC4)nc32)c1
InChIInChI=1S/C18H15N3O3S/c1-9-3-2-4-11(7-9)21-15-14(16(22)20-18(21)25)12(17(23)24)8-13(19-15)10-5-6-10/h2-4,7-8,10H,5-6H2,1H3,(H,23,24)(H,20,22,25)
InChIKeySMIUYWNIZGOZRZ-UHFFFAOYSA-N
MW353.40 g/mol
LogP3.33
Rot. Bonds3

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

7-cyclopropyl-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid (PubChem CID 29091486) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is 7-cyclopropyl-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name7-cyclopropyl-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid
PubChem CID29091486
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC Name7-cyclopropyl-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid
SMILESCc1cccc(-n2c(=S)[nH]c(=O)c3c(C(=O)O)cc(C4CC4)nc32)c1
InChIInChI=1S/C18H15N3O3S/c1-9-3-2-4-11(7-9)21-15-14(16(22)20-18(21)25)12(17(23)24)8-13(19-15)10-5-6-10/h2-4,7-8,10H,5-6H2,1H3,(H,23,24)(H,20,22,25)
InChIKeySMIUYWNIZGOZRZ-UHFFFAOYSA-N
XLogP3.33
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-cyclopropyl-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid?
The IUPAC name of 7-cyclopropyl-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid (CID 29091486) is 7-cyclopropyl-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 7-cyclopropyl-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid?
The canonical SMILES for 7-cyclopropyl-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid is Cc1cccc(-n2c(=S)[nH]c(=O)c3c(C(=O)O)cc(C4CC4)nc32)c1.
What is the InChIKey of 7-cyclopropyl-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid?
The InChIKey is SMIUYWNIZGOZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S/c1-9-3-2-4-11(7-9)21-15-14(16(22)20-18(21)25)12(17(23)24)8-13(19-15)10-5-6-10/h2-4,7-8,10H,5-6H2,1H3,(H,23,24)(H,20,22,25).
What are the key properties of 7-cyclopropyl-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid?
7-cyclopropyl-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid has a molecular weight of 353.40 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopropyl-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 29091486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).