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

C15H15BrN4O3S2 — CID 67035182

IUPACmethyl 2-[(5-bromo-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)c(Br)c12
InChIInChI=1S/C15H15BrN4O3S2/c1-4-7-10(16)9-11(17-7)19-14(20-12(9)23-5-2)25-15-18-8(6-24-15)13(21)22-3/h6H,4-5H2,1-3H3,(H,17,19,20)
InChIKeySUMOZOFTWQKAQA-UHFFFAOYSA-N
MW443.35 g/mol
LogP4.08
Rot. Bonds6

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

methyl 2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazole-4-carboxylate (PubChem CID 67035182) has the molecular formula C15H15BrN4O3S2 and a molecular weight of 443.35 g/mol. Its IUPAC name is methyl 2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazole-4-carboxylate
PubChem CID67035182
Molecular FormulaC15H15BrN4O3S2
Molecular Weight443.35 g/mol
Exact Mass441.98
IUPAC Namemethyl 2-[(5-bromo-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)c(Br)c12
InChIInChI=1S/C15H15BrN4O3S2/c1-4-7-10(16)9-11(17-7)19-14(20-12(9)23-5-2)25-15-18-8(6-24-15)13(21)22-3/h6H,4-5H2,1-3H3,(H,17,19,20)
InChIKeySUMOZOFTWQKAQA-UHFFFAOYSA-N
XLogP4.08
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.35
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazole-4-carboxylate (CID 67035182) is methyl 2-[(5-bromo-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-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[(5-bromo-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)c(Br)c12.
What is the InChIKey of methyl 2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazole-4-carboxylate?
The InChIKey is SUMOZOFTWQKAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN4O3S2/c1-4-7-10(16)9-11(17-7)19-14(20-12(9)23-5-2)25-15-18-8(6-24-15)13(21)22-3/h6H,4-5H2,1-3H3,(H,17,19,20).
What are the key properties of methyl 2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazole-4-carboxylate?
methyl 2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazole-4-carboxylate has a molecular weight of 443.35 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 67035182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).