methyl 2-[(4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazole-4-carboxylate

C15H16N4O3S2 — CID 67035494

IUPACmethyl 2-[(4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazole-4-carboxylate
SMILESCCOc1nc(Sc2nc(C(=O)OC)cs2)nc2[nH]c(CC)cc12
InChIInChI=1S/C15H16N4O3S2/c1-4-8-6-9-11(16-8)18-14(19-12(9)22-5-2)24-15-17-10(7-23-15)13(20)21-3/h6-7H,4-5H2,1-3H3,(H,16,18,19)
InChIKeyFLZHNXKFMZXACM-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.31
Rot. Bonds6

About methyl 2-[(4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazole-4-carboxylate

methyl 2-[(4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazole-4-carboxylate (PubChem CID 67035494) has the molecular formula C15H16N4O3S2 and a molecular weight of 364.45 g/mol. Its IUPAC name is methyl 2-[(4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazole-4-carboxylate
PubChem CID67035494
Molecular FormulaC15H16N4O3S2
Molecular Weight364.45 g/mol
Exact Mass364.07
IUPAC Namemethyl 2-[(4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazole-4-carboxylate
SMILESCCOc1nc(Sc2nc(C(=O)OC)cs2)nc2[nH]c(CC)cc12
InChIInChI=1S/C15H16N4O3S2/c1-4-8-6-9-11(16-8)18-14(19-12(9)22-5-2)24-15-17-10(7-23-15)13(20)21-3/h6-7H,4-5H2,1-3H3,(H,16,18,19)
InChIKeyFLZHNXKFMZXACM-UHFFFAOYSA-N
XLogP3.31
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

2-[(4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazole-4-carboxylic acid
CID 123416660
1-[2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazol-4-yl]ethanone
CID 126551026
methyl 2-(chloromethyl)-1,3-thiazole-4-carboxylate
CID 25067319
ethyl 4-methoxy-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 133059123
dimethyl 4-ethoxypyridine-2,6-dicarboxylate
CID 73212602
methyl 2-methyl-1,3-thiazole-4-carboxylate
CID 14812829
methyl 5-ethyl-1H-pyrazole-3-carboxylate
CID 43428294
methyl 2-(3-ethoxyanilino)-1,3-thiazole-4-carboxylate
CID 115423970
methyl 2-(2-methoxyethyl)-1,3-thiazole-4-carboxylate
CID 115422665
methyl 2-(1,3-thiazol-2-ylmethylamino)-1,3-thiazole-4-carboxylate
CID 115423892
methyl 2-(2,2-dimethylbutylamino)-1,3-thiazole-4-carboxylate
CID 103466455
methyl 2-(sulfanylmethyl)-1,3-thiazole-4-carboxylate
CID 165481836

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[(4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazole-4-carboxylate (CID 67035494) is methyl 2-[(4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[(4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazole-4-carboxylate is CCOc1nc(Sc2nc(C(=O)OC)cs2)nc2[nH]c(CC)cc12.
What is the InChIKey of methyl 2-[(4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazole-4-carboxylate?
The InChIKey is FLZHNXKFMZXACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3S2/c1-4-8-6-9-11(16-8)18-14(19-12(9)22-5-2)24-15-17-10(7-23-15)13(20)21-3/h6-7H,4-5H2,1-3H3,(H,16,18,19).
What are the key properties of methyl 2-[(4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazole-4-carboxylate?
methyl 2-[(4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazole-4-carboxylate has a molecular weight of 364.45 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 67035494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).