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

C21H28N6O5S2 — CID 2968102

IUPAC8-ethyl-2-[4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)NC(CCSC)C(=O)OC)CC3)nc21
InChIInChI=1S/C21H28N6O5S2/c1-4-25-12-14(18(29)30)16(28)13-11-22-20(24-17(13)25)26-6-8-27(9-7-26)21(33)23-15(5-10-34-3)19(31)32-2/h11-12,15H,4-10H2,1-3H3,(H,23,33)(H,29,30)
InChIKeyBFCZGOABAXEKQV-UHFFFAOYSA-N
MW508.63 g/mol
LogP0.80
Rot. Bonds8

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

8-ethyl-2-[4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 2968102) has the molecular formula C21H28N6O5S2 and a molecular weight of 508.63 g/mol. Its IUPAC name is 8-ethyl-2-[4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name8-ethyl-2-[4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID2968102
Molecular FormulaC21H28N6O5S2
Molecular Weight508.63 g/mol
Exact Mass508.16
IUPAC Name8-ethyl-2-[4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)NC(CCSC)C(=O)OC)CC3)nc21
InChIInChI=1S/C21H28N6O5S2/c1-4-25-12-14(18(29)30)16(28)13-11-22-20(24-17(13)25)26-6-8-27(9-7-26)21(33)23-15(5-10-34-3)19(31)32-2/h11-12,15H,4-10H2,1-3H3,(H,23,33)(H,29,30)
InChIKeyBFCZGOABAXEKQV-UHFFFAOYSA-N
XLogP0.80
TPSA129.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.63
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 8-ethyl-2-[4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid (CID 2968102) is 8-ethyl-2-[4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 8-ethyl-2-[4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 8-ethyl-2-[4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)NC(CCSC)C(=O)OC)CC3)nc21.
What is the InChIKey of 8-ethyl-2-[4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is BFCZGOABAXEKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O5S2/c1-4-25-12-14(18(29)30)16(28)13-11-22-20(24-17(13)25)26-6-8-27(9-7-26)21(33)23-15(5-10-34-3)19(31)32-2/h11-12,15H,4-10H2,1-3H3,(H,23,33)(H,29,30).
What are the key properties of 8-ethyl-2-[4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
8-ethyl-2-[4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 508.63 g/mol, XLogP of 0.80, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-2-[4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 2968102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).