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

C21H21ClN6O3S — CID 1046489

IUPAC2-[4-[(2-chlorophenyl)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)Nc4ccccc4Cl)CC3)nc21
InChIInChI=1S/C21H21ClN6O3S/c1-2-26-12-14(19(30)31)17(29)13-11-23-20(25-18(13)26)27-7-9-28(10-8-27)21(32)24-16-6-4-3-5-15(16)22/h3-6,11-12H,2,7-10H2,1H3,(H,24,32)(H,30,31)
InChIKeyCRWGALNQNYPRRU-UHFFFAOYSA-N
MW472.96 g/mol
LogP2.68
Rot. Bonds4

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

2-[4-[(2-chlorophenyl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 1046489) has the molecular formula C21H21ClN6O3S and a molecular weight of 472.96 g/mol. Its IUPAC name is 2-[4-[(2-chlorophenyl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(2-chlorophenyl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID1046489
Molecular FormulaC21H21ClN6O3S
Molecular Weight472.96 g/mol
Exact Mass472.11
IUPAC Name2-[4-[(2-chlorophenyl)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)Nc4ccccc4Cl)CC3)nc21
InChIInChI=1S/C21H21ClN6O3S/c1-2-26-12-14(19(30)31)17(29)13-11-23-20(25-18(13)26)27-7-9-28(10-8-27)21(32)24-16-6-4-3-5-15(16)22/h3-6,11-12H,2,7-10H2,1H3,(H,24,32)(H,30,31)
InChIKeyCRWGALNQNYPRRU-UHFFFAOYSA-N
XLogP2.68
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.96
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-[4-[(2-chlorophenyl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-[4-[(2-chlorophenyl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid (CID 1046489) is 2-[4-[(2-chlorophenyl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-[4-[(2-chlorophenyl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-[4-[(2-chlorophenyl)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)Nc4ccccc4Cl)CC3)nc21.
What is the InChIKey of 2-[4-[(2-chlorophenyl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is CRWGALNQNYPRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O3S/c1-2-26-12-14(19(30)31)17(29)13-11-23-20(25-18(13)26)27-7-9-28(10-8-27)21(32)24-16-6-4-3-5-15(16)22/h3-6,11-12H,2,7-10H2,1H3,(H,24,32)(H,30,31).
What are the key properties of 2-[4-[(2-chlorophenyl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
2-[4-[(2-chlorophenyl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 472.96 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chlorophenyl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 1046489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).