8-ethyl-2-[4-[(3-methylphenyl)methylcarbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid

C23H26N6O3S — CID 123771423

IUPAC8-ethyl-2-[4-[(3-methylphenyl)methylcarbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)NCc4cccc(C)c4)CC3)nc21
InChIInChI=1S/C23H26N6O3S/c1-3-27-14-18(21(31)32)19(30)17-13-24-22(26-20(17)27)28-7-9-29(10-8-28)23(33)25-12-16-6-4-5-15(2)11-16/h4-6,11,13-14H,3,7-10,12H2,1-2H3,(H,25,33)(H,31,32)
InChIKeyILRUYWLGHQFYCC-UHFFFAOYSA-N
MW466.57 g/mol
LogP2.01
Rot. Bonds5

About 8-ethyl-2-[4-[(3-methylphenyl)methylcarbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid

8-ethyl-2-[4-[(3-methylphenyl)methylcarbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 123771423) has the molecular formula C23H26N6O3S and a molecular weight of 466.57 g/mol. Its IUPAC name is 8-ethyl-2-[4-[(3-methylphenyl)methylcarbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name8-ethyl-2-[4-[(3-methylphenyl)methylcarbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID123771423
Molecular FormulaC23H26N6O3S
Molecular Weight466.57 g/mol
Exact Mass466.18
IUPAC Name8-ethyl-2-[4-[(3-methylphenyl)methylcarbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)NCc4cccc(C)c4)CC3)nc21
InChIInChI=1S/C23H26N6O3S/c1-3-27-14-18(21(31)32)19(30)17-13-24-22(26-20(17)27)28-7-9-29(10-8-28)23(33)25-12-16-6-4-5-15(2)11-16/h4-6,11,13-14H,3,7-10,12H2,1-2H3,(H,25,33)(H,31,32)
InChIKeyILRUYWLGHQFYCC-UHFFFAOYSA-N
XLogP2.01
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8-ethyl-2-[4-[(3-methylphenyl)methylcarbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-ethyl-2-[4-[(3-methylphenyl)methylcarbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 8-ethyl-2-[4-[(3-methylphenyl)methylcarbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid (CID 123771423) is 8-ethyl-2-[4-[(3-methylphenyl)methylcarbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 8-ethyl-2-[4-[(3-methylphenyl)methylcarbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 8-ethyl-2-[4-[(3-methylphenyl)methylcarbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)NCc4cccc(C)c4)CC3)nc21.
What is the InChIKey of 8-ethyl-2-[4-[(3-methylphenyl)methylcarbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is ILRUYWLGHQFYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3S/c1-3-27-14-18(21(31)32)19(30)17-13-24-22(26-20(17)27)28-7-9-29(10-8-28)23(33)25-12-16-6-4-5-15(2)11-16/h4-6,11,13-14H,3,7-10,12H2,1-2H3,(H,25,33)(H,31,32).
What are the key properties of 8-ethyl-2-[4-[(3-methylphenyl)methylcarbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
8-ethyl-2-[4-[(3-methylphenyl)methylcarbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 466.57 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-2-[4-[(3-methylphenyl)methylcarbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 123771423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).