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

C21H20Cl2N6O3S — CID 1302891

IUPAC2-[4-[(3,5-dichlorophenyl)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)Nc4cc(Cl)cc(Cl)c4)CC3)nc21
InChIInChI=1S/C21H20Cl2N6O3S/c1-2-27-11-16(19(31)32)17(30)15-10-24-20(26-18(15)27)28-3-5-29(6-4-28)21(33)25-14-8-12(22)7-13(23)9-14/h7-11H,2-6H2,1H3,(H,25,33)(H,31,32)
InChIKeyMJPZHDIECTWQAK-UHFFFAOYSA-N
MW507.40 g/mol
LogP3.34
Rot. Bonds4

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

2-[4-[(3,5-dichlorophenyl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 1302891) has the molecular formula C21H20Cl2N6O3S and a molecular weight of 507.40 g/mol. Its IUPAC name is 2-[4-[(3,5-dichlorophenyl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(3,5-dichlorophenyl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID1302891
Molecular FormulaC21H20Cl2N6O3S
Molecular Weight507.40 g/mol
Exact Mass506.07
IUPAC Name2-[4-[(3,5-dichlorophenyl)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)Nc4cc(Cl)cc(Cl)c4)CC3)nc21
InChIInChI=1S/C21H20Cl2N6O3S/c1-2-27-11-16(19(31)32)17(30)15-10-24-20(26-18(15)27)28-3-5-29(6-4-28)21(33)25-14-8-12(22)7-13(23)9-14/h7-11H,2-6H2,1H3,(H,25,33)(H,31,32)
InChIKeyMJPZHDIECTWQAK-UHFFFAOYSA-N
XLogP3.34
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.40
LogP ≤ 53.34
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-[(3,5-dichlorophenyl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-[4-[(3,5-dichlorophenyl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid (CID 1302891) is 2-[4-[(3,5-dichlorophenyl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-[4-[(3,5-dichlorophenyl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-[4-[(3,5-dichlorophenyl)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)Nc4cc(Cl)cc(Cl)c4)CC3)nc21.
What is the InChIKey of 2-[4-[(3,5-dichlorophenyl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is MJPZHDIECTWQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N6O3S/c1-2-27-11-16(19(31)32)17(30)15-10-24-20(26-18(15)27)28-3-5-29(6-4-28)21(33)25-14-8-12(22)7-13(23)9-14/h7-11H,2-6H2,1H3,(H,25,33)(H,31,32).
What are the key properties of 2-[4-[(3,5-dichlorophenyl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
2-[4-[(3,5-dichlorophenyl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 507.40 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,5-dichlorophenyl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 1302891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).