8-ethyl-5-oxo-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylate

C22H20F3N6O3S- — CID 4248600

IUPAC8-ethyl-5-oxo-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCN(C(=S)Nc4ccccc4C(F)(F)F)CC3)nc21
InChIInChI=1S/C22H21F3N6O3S/c1-2-29-12-14(19(33)34)17(32)13-11-26-20(28-18(13)29)30-7-9-31(10-8-30)21(35)27-16-6-4-3-5-15(16)22(23,24)25/h3-6,11-12H,2,7-10H2,1H3,(H,27,35)(H,33,34)/p-1
InChIKeyZGGMATOKRDGWJQ-UHFFFAOYSA-M
MW505.50 g/mol
LogP1.71
Rot. Bonds4

About 8-ethyl-5-oxo-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylate

8-ethyl-5-oxo-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 4248600) has the molecular formula C22H20F3N6O3S- and a molecular weight of 505.50 g/mol. Its IUPAC name is 8-ethyl-5-oxo-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name8-ethyl-5-oxo-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID4248600
Molecular FormulaC22H20F3N6O3S-
Molecular Weight505.50 g/mol
Exact Mass505.13
IUPAC Name8-ethyl-5-oxo-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCN(C(=S)Nc4ccccc4C(F)(F)F)CC3)nc21
InChIInChI=1S/C22H21F3N6O3S/c1-2-29-12-14(19(33)34)17(32)13-11-26-20(28-18(13)29)30-7-9-31(10-8-30)21(35)27-16-6-4-3-5-15(16)22(23,24)25/h3-6,11-12H,2,7-10H2,1H3,(H,27,35)(H,33,34)/p-1
InChIKeyZGGMATOKRDGWJQ-UHFFFAOYSA-M
XLogP1.71
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.50
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8-ethyl-5-oxo-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylate with MolForge

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

Launch Full Analysis

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-[(2-methoxydibenzofuran-3-yl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 2967744
2-[4-[1-(4-chlorophenyl)ethylcarbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 4976540
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-[[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
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
ethyl 7-methyl-4-oxo-1-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1,8-naphthyridine-3-carboxylate
CID 16804712
4-(2,3-dimethylphenyl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 19655090
ethyl 1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidine-4-carboxylate
CID 2727981
2-[7-methyl-3-(4-methylbenzoyl)-4-oxo-1,8-naphthyridin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 20929556
N-benzyl-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide
CID 74226111

Frequently Asked Questions

What is the IUPAC name of 8-ethyl-5-oxo-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of 8-ethyl-5-oxo-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylate (CID 4248600) is 8-ethyl-5-oxo-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for 8-ethyl-5-oxo-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for 8-ethyl-5-oxo-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylate is CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCN(C(=S)Nc4ccccc4C(F)(F)F)CC3)nc21.
What is the InChIKey of 8-ethyl-5-oxo-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is ZGGMATOKRDGWJQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H21F3N6O3S/c1-2-29-12-14(19(33)34)17(32)13-11-26-20(28-18(13)29)30-7-9-31(10-8-30)21(35)27-16-6-4-3-5-15(16)22(23,24)25/h3-6,11-12H,2,7-10H2,1H3,(H,27,35)(H,33,34)/p-1.
What are the key properties of 8-ethyl-5-oxo-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylate?
8-ethyl-5-oxo-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 505.50 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-5-oxo-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 4248600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).