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

C16H20N6O3S — CID 1266782

IUPAC8-ethyl-2-[4-(methylcarbamothioyl)piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)NC)CC3)nc21
InChIInChI=1S/C16H20N6O3S/c1-3-20-9-11(14(24)25)12(23)10-8-18-15(19-13(10)20)21-4-6-22(7-5-21)16(26)17-2/h8-9H,3-7H2,1-2H3,(H,17,26)(H,24,25)
InChIKeyGQQKICLSFCMGJR-UHFFFAOYSA-N
MW376.44 g/mol
LogP0.14
Rot. Bonds3

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

8-ethyl-2-[4-(methylcarbamothioyl)piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 1266782) has the molecular formula C16H20N6O3S and a molecular weight of 376.44 g/mol. Its IUPAC name is 8-ethyl-2-[4-(methylcarbamothioyl)piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name8-ethyl-2-[4-(methylcarbamothioyl)piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID1266782
Molecular FormulaC16H20N6O3S
Molecular Weight376.44 g/mol
Exact Mass376.13
IUPAC Name8-ethyl-2-[4-(methylcarbamothioyl)piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)NC)CC3)nc21
InChIInChI=1S/C16H20N6O3S/c1-3-20-9-11(14(24)25)12(23)10-8-18-15(19-13(10)20)21-4-6-22(7-5-21)16(26)17-2/h8-9H,3-7H2,1-2H3,(H,17,26)(H,24,25)
InChIKeyGQQKICLSFCMGJR-UHFFFAOYSA-N
XLogP0.14
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 50.14
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 8-ethyl-2-[4-(methylcarbamothioyl)piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 8-ethyl-2-[4-(methylcarbamothioyl)piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid (CID 1266782) is 8-ethyl-2-[4-(methylcarbamothioyl)piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 8-ethyl-2-[4-(methylcarbamothioyl)piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 8-ethyl-2-[4-(methylcarbamothioyl)piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)NC)CC3)nc21.
What is the InChIKey of 8-ethyl-2-[4-(methylcarbamothioyl)piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is GQQKICLSFCMGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O3S/c1-3-20-9-11(14(24)25)12(23)10-8-18-15(19-13(10)20)21-4-6-22(7-5-21)16(26)17-2/h8-9H,3-7H2,1-2H3,(H,17,26)(H,24,25).
What are the key properties of 8-ethyl-2-[4-(methylcarbamothioyl)piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
8-ethyl-2-[4-(methylcarbamothioyl)piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 376.44 g/mol, XLogP of 0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-2-[4-(methylcarbamothioyl)piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 1266782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).