[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate

C16H12N6O3S2 — CID 55490829

IUPAC[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
SMILESCC(OC(=O)c1csc(-c2cccs2)n1)C(=O)Nc1ncnc2nc[nH]c12
InChIInChI=1S/C16H12N6O3S2/c1-8(14(23)22-13-11-12(18-6-17-11)19-7-20-13)25-16(24)9-5-27-15(21-9)10-3-2-4-26-10/h2-8H,1H3,(H2,17,18,19,20,22,23)
InChIKeyJAZRZHDZLZQYCU-UHFFFAOYSA-N
MW400.45 g/mol
LogP2.72
Rot. Bonds5

About [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate

[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate (PubChem CID 55490829) has the molecular formula C16H12N6O3S2 and a molecular weight of 400.45 g/mol. Its IUPAC name is [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
PubChem CID55490829
Molecular FormulaC16H12N6O3S2
Molecular Weight400.45 g/mol
Exact Mass400.04
IUPAC Name[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
SMILESCC(OC(=O)c1csc(-c2cccs2)n1)C(=O)Nc1ncnc2nc[nH]c12
InChIInChI=1S/C16H12N6O3S2/c1-8(14(23)22-13-11-12(18-6-17-11)19-7-20-13)25-16(24)9-5-27-15(21-9)10-3-2-4-26-10/h2-8H,1H3,(H2,17,18,19,20,22,23)
InChIKeyJAZRZHDZLZQYCU-UHFFFAOYSA-N
XLogP2.72
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-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

(1-anilino-1-oxopropan-2-yl) 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
CID 55402825
[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
CID 8976903
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
CID 8976815
[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2,6-dimethoxybenzoate
CID 154759303
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
CID 46608507
[(2S)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 5-methylfuran-2-carboxylate
CID 41088748
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
CID 8945925
[(2R)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 1H-indole-3-carboxylate
CID 51645419
[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
CID 8977145
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
CID 46608619
[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 3-aminopyrazine-2-carboxylate
CID 22108606
[(2S)-1,1,1-trifluoropropan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
CID 95783677

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate?
The IUPAC name of [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate (CID 55490829) is [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate?
The canonical SMILES for [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate is CC(OC(=O)c1csc(-c2cccs2)n1)C(=O)Nc1ncnc2nc[nH]c12.
What is the InChIKey of [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate?
The InChIKey is JAZRZHDZLZQYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6O3S2/c1-8(14(23)22-13-11-12(18-6-17-11)19-7-20-13)25-16(24)9-5-27-15(21-9)10-3-2-4-26-10/h2-8H,1H3,(H2,17,18,19,20,22,23).
What are the key properties of [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate?
[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate has a molecular weight of 400.45 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 55490829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).