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

C22H22N6O5S — CID 45484182

IUPAC2-[4-[(4-carboxyphenyl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4ccc(C(=O)O)cc4)CC3)nc21
InChIInChI=1S/C22H22N6O5S/c1-2-26-12-16(20(32)33)17(29)15-11-23-21(25-18(15)26)27-7-9-28(10-8-27)22(34)24-14-5-3-13(4-6-14)19(30)31/h3-6,11-12H,2,7-10H2,1H3,(H,24,34)(H,30,31)(H,32,33)
InChIKeyGHHZUAIBQWHGDP-UHFFFAOYSA-N
MW482.52 g/mol
LogP1.73
Rot. Bonds5

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

2-[4-[(4-carboxyphenyl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 45484182) has the molecular formula C22H22N6O5S and a molecular weight of 482.52 g/mol. Its IUPAC name is 2-[4-[(4-carboxyphenyl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(4-carboxyphenyl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID45484182
Molecular FormulaC22H22N6O5S
Molecular Weight482.52 g/mol
Exact Mass482.14
IUPAC Name2-[4-[(4-carboxyphenyl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4ccc(C(=O)O)cc4)CC3)nc21
InChIInChI=1S/C22H22N6O5S/c1-2-26-12-16(20(32)33)17(29)15-11-23-21(25-18(15)26)27-7-9-28(10-8-27)22(34)24-14-5-3-13(4-6-14)19(30)31/h3-6,11-12H,2,7-10H2,1H3,(H,24,34)(H,30,31)(H,32,33)
InChIKeyGHHZUAIBQWHGDP-UHFFFAOYSA-N
XLogP1.73
TPSA140.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

8-ethyl-5-oxo-2-[4-[[4-(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 45484132
2-[4-(1,2,3-benzothiadiazol-4-ylcarbamothioyl)piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 56962891
8-ethyl-2-[4-[[(1S)-1-(4-fluorophenyl)ethyl]carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 1265909
2-[4-[1-(4-chlorophenyl)ethylcarbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 4976540
8-ethyl-2-[4-[(3-methylphenyl)methylcarbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 123771423
8-ethyl-5-oxo-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylate
CID 4248600
2-[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 98065056
8-ethyl-2-[4-[(2-methoxydibenzofuran-3-yl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 2967744
8-ethyl-2-[4-[(4-methoxy-4-oxo-2-phenylbutyl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 4916093
8-ethyl-2-[4-[[4-methyl-3,5-bis(propan-2-yloxycarbonyl)thiophen-2-yl]carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 5300420
2-[4-[2-(2-bicyclo[2.2.1]heptanyl)ethanethioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 158052632
8-ethyl-5-oxo-2-[4-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 90671547

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-carboxyphenyl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-[4-[(4-carboxyphenyl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid (CID 45484182) is 2-[4-[(4-carboxyphenyl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-[4-[(4-carboxyphenyl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-[4-[(4-carboxyphenyl)carbamothioyl]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)Nc4ccc(C(=O)O)cc4)CC3)nc21.
What is the InChIKey of 2-[4-[(4-carboxyphenyl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is GHHZUAIBQWHGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O5S/c1-2-26-12-16(20(32)33)17(29)15-11-23-21(25-18(15)26)27-7-9-28(10-8-27)22(34)24-14-5-3-13(4-6-14)19(30)31/h3-6,11-12H,2,7-10H2,1H3,(H,24,34)(H,30,31)(H,32,33).
What are the key properties of 2-[4-[(4-carboxyphenyl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
2-[4-[(4-carboxyphenyl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 482.52 g/mol, XLogP of 1.73, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-carboxyphenyl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 45484182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).