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

C23H25ClN6O3S — CID 4976540

IUPAC2-[4-[1-(4-chlorophenyl)ethylcarbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)NC(C)c4ccc(Cl)cc4)CC3)nc21
InChIInChI=1S/C23H25ClN6O3S/c1-3-28-13-18(21(32)33)19(31)17-12-25-22(27-20(17)28)29-8-10-30(11-9-29)23(34)26-14(2)15-4-6-16(24)7-5-15/h4-7,12-14H,3,8-11H2,1-2H3,(H,26,34)(H,32,33)
InChIKeyXAUQGGOBGXMFBV-UHFFFAOYSA-N
MW501.01 g/mol
LogP2.92
Rot. Bonds5

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

2-[4-[1-(4-chlorophenyl)ethylcarbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 4976540) has the molecular formula C23H25ClN6O3S and a molecular weight of 501.01 g/mol. Its IUPAC name is 2-[4-[1-(4-chlorophenyl)ethylcarbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-[4-[1-(4-chlorophenyl)ethylcarbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID4976540
Molecular FormulaC23H25ClN6O3S
Molecular Weight501.01 g/mol
Exact Mass500.14
IUPAC Name2-[4-[1-(4-chlorophenyl)ethylcarbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)NC(C)c4ccc(Cl)cc4)CC3)nc21
InChIInChI=1S/C23H25ClN6O3S/c1-3-28-13-18(21(32)33)19(31)17-12-25-22(27-20(17)28)29-8-10-30(11-9-29)23(34)26-14(2)15-4-6-16(24)7-5-15/h4-7,12-14H,3,8-11H2,1-2H3,(H,26,34)(H,32,33)
InChIKeyXAUQGGOBGXMFBV-UHFFFAOYSA-N
XLogP2.92
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.01
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[1-(4-chlorophenyl)ethylcarbamothioyl]piperazin-1-yl]-8-ethyl-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 2-[4-[1-(4-chlorophenyl)ethylcarbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-[4-[1-(4-chlorophenyl)ethylcarbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid (CID 4976540) is 2-[4-[1-(4-chlorophenyl)ethylcarbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-[4-[1-(4-chlorophenyl)ethylcarbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-[4-[1-(4-chlorophenyl)ethylcarbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)NC(C)c4ccc(Cl)cc4)CC3)nc21.
What is the InChIKey of 2-[4-[1-(4-chlorophenyl)ethylcarbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is XAUQGGOBGXMFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6O3S/c1-3-28-13-18(21(32)33)19(31)17-12-25-22(27-20(17)28)29-8-10-30(11-9-29)23(34)26-14(2)15-4-6-16(24)7-5-15/h4-7,12-14H,3,8-11H2,1-2H3,(H,26,34)(H,32,33).
What are the key properties of 2-[4-[1-(4-chlorophenyl)ethylcarbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
2-[4-[1-(4-chlorophenyl)ethylcarbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 501.01 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(4-chlorophenyl)ethylcarbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 4976540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).