1-[2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazol-4-yl]ethanone

C15H15BrN4O2S2 — CID 126551026

IUPAC1-[2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazol-4-yl]ethanone
SMILESCCOc1nc(Sc2nc(C(C)=O)cs2)nc2[nH]c(CC)c(Br)c12
InChIInChI=1S/C15H15BrN4O2S2/c1-4-8-11(16)10-12(17-8)19-14(20-13(10)22-5-2)24-15-18-9(6-23-15)7(3)21/h6H,4-5H2,1-3H3,(H,17,19,20)
InChIKeyXXIUTHPCEVOMOI-UHFFFAOYSA-N
MW427.35 g/mol
LogP4.49
Rot. Bonds6

About 1-[2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazol-4-yl]ethanone

1-[2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazol-4-yl]ethanone (PubChem CID 126551026) has the molecular formula C15H15BrN4O2S2 and a molecular weight of 427.35 g/mol. Its IUPAC name is 1-[2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazol-4-yl]ethanone
PubChem CID126551026
Molecular FormulaC15H15BrN4O2S2
Molecular Weight427.35 g/mol
Exact Mass425.98
IUPAC Name1-[2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazol-4-yl]ethanone
SMILESCCOc1nc(Sc2nc(C(C)=O)cs2)nc2[nH]c(CC)c(Br)c12
InChIInChI=1S/C15H15BrN4O2S2/c1-4-8-11(16)10-12(17-8)19-14(20-13(10)22-5-2)24-15-18-9(6-23-15)7(3)21/h6H,4-5H2,1-3H3,(H,17,19,20)
InChIKeyXXIUTHPCEVOMOI-UHFFFAOYSA-N
XLogP4.49
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.35
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazol-4-yl]ethanone with MolForge

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Related Compounds

2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-1,3-thiazole-4-carboxylic acid
CID 89460543
2-[(4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazole-4-carboxylic acid
CID 123416660
methyl 2-[(4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazole-4-carboxylate
CID 67035494
1-[4-[5-chloro-6-ethyl-2-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 89460673
6-[(5-chloro-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-5-methylidenecyclohepta-1,3,6-triene-1-carboxylic acid
CID 123558855
6-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 89460569
6-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-(cyclopropylmethyl)-1H-pyrimidine-2,4-dione
CID 89460562
1-[2-(4-ethyl-N-methylanilino)-1,3-thiazol-4-yl]ethanone
CID 64543825
1-[2-(4,5-dibromothiophen-2-yl)-1,3-thiazol-4-yl]ethanone
CID 102843573
1-[2-[2-(2-ethylphenoxy)ethyl]-1,3-thiazol-4-yl]ethanone
CID 82516467
(E)-N-(4-acetyl-1,3-thiazol-2-yl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 134030881
1-[2-(4-propoxyphenyl)-1,3-thiazol-4-yl]ethanone
CID 64543420

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazol-4-yl]ethanone?
The IUPAC name of 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) is 1-[2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazol-4-yl]ethanone.
What is the SMILES notation for 1-[2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazol-4-yl]ethanone?
The canonical SMILES for 1-[2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazol-4-yl]ethanone is CCOc1nc(Sc2nc(C(C)=O)cs2)nc2[nH]c(CC)c(Br)c12.
What is the InChIKey of 1-[2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazol-4-yl]ethanone?
The InChIKey is XXIUTHPCEVOMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN4O2S2/c1-4-8-11(16)10-12(17-8)19-14(20-13(10)22-5-2)24-15-18-9(6-23-15)7(3)21/h6H,4-5H2,1-3H3,(H,17,19,20).
What are the key properties of 1-[2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazol-4-yl]ethanone?
1-[2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazol-4-yl]ethanone has a molecular weight of 427.35 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazol-4-yl]ethanone is sourced from PubChem (CID 126551026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).