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

C14H13BrN4O3S2 — CID 67034945

IUPAC2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCCOc1nc(Sc2nc(C(=O)O)cs2)nc2[nH]c(CC)c(Br)c12
InChIInChI=1S/C14H13BrN4O3S2/c1-3-6-9(15)8-10(16-6)18-13(19-11(8)22-4-2)24-14-17-7(5-23-14)12(20)21/h5H,3-4H2,1-2H3,(H,20,21)(H,16,18,19)
InChIKeyRMNCOHVQUSPFFI-UHFFFAOYSA-N
MW429.32 g/mol
LogP3.99
Rot. Bonds6

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

2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 67034945) has the molecular formula C14H13BrN4O3S2 and a molecular weight of 429.32 g/mol. Its IUPAC name is 2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID67034945
Molecular FormulaC14H13BrN4O3S2
Molecular Weight429.32 g/mol
Exact Mass427.96
IUPAC Name2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCCOc1nc(Sc2nc(C(=O)O)cs2)nc2[nH]c(CC)c(Br)c12
InChIInChI=1S/C14H13BrN4O3S2/c1-3-6-9(15)8-10(16-6)18-13(19-11(8)22-4-2)24-14-17-7(5-23-14)12(20)21/h5H,3-4H2,1-2H3,(H,20,21)(H,16,18,19)
InChIKeyRMNCOHVQUSPFFI-UHFFFAOYSA-N
XLogP3.99
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.32
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazole-4-carboxylic acid (CID 67034945) is 2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazole-4-carboxylic acid is CCOc1nc(Sc2nc(C(=O)O)cs2)nc2[nH]c(CC)c(Br)c12.
What is the InChIKey of 2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is RMNCOHVQUSPFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O3S2/c1-3-6-9(15)8-10(16-6)18-13(19-11(8)22-4-2)24-14-17-7(5-23-14)12(20)21/h5H,3-4H2,1-2H3,(H,20,21)(H,16,18,19).
What are the key properties of 2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 429.32 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 67034945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).