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

C14H15BrN4O3S2 — CID 87243936

IUPAC2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-3H-1,3-thiazole-2-carboxylic acid
SMILESCCOc1nc(SC2(C(=O)O)NC=CS2)nc2[nH]c(CC)c(Br)c12
InChIInChI=1S/C14H15BrN4O3S2/c1-3-7-9(15)8-10(17-7)18-13(19-11(8)22-4-2)24-14(12(20)21)16-5-6-23-14/h5-6,16H,3-4H2,1-2H3,(H,20,21)(H,17,18,19)
InChIKeySNBWDQDDPZEESC-UHFFFAOYSA-N
MW431.34 g/mol
LogP3.32
Rot. Bonds6

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

2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-3H-1,3-thiazole-2-carboxylic acid (PubChem CID 87243936) has the molecular formula C14H15BrN4O3S2 and a molecular weight of 431.34 g/mol. Its IUPAC name is 2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-3H-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-3H-1,3-thiazole-2-carboxylic acid
PubChem CID87243936
Molecular FormulaC14H15BrN4O3S2
Molecular Weight431.34 g/mol
Exact Mass429.98
IUPAC Name2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-3H-1,3-thiazole-2-carboxylic acid
SMILESCCOc1nc(SC2(C(=O)O)NC=CS2)nc2[nH]c(CC)c(Br)c12
InChIInChI=1S/C14H15BrN4O3S2/c1-3-7-9(15)8-10(17-7)18-13(19-11(8)22-4-2)24-14(12(20)21)16-5-6-23-14/h5-6,16H,3-4H2,1-2H3,(H,20,21)(H,17,18,19)
InChIKeySNBWDQDDPZEESC-UHFFFAOYSA-N
XLogP3.32
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.34
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

5-bromo-4-ethoxy-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetic acid
CID 157902319
2-(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-ylthio)thiazole-4-carboxylic acid
CID 67034945
Methyl 2-(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-ylthio)thiazole-4-carboxylate
CID 67035182
5-bromo-4-ethoxy-6-ethyl-2-methylsulfonyl-7H-pyrrolo[2,3-d]pyrimidine
CID 89460528
2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-1,3-thiazole-4-carboxylic acid
CID 89460543
5-bromo-4-ethoxy-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine
CID 126550976
(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-methyl-methylidene-oxo-lambda6-sulfane
CID 160312054

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]-3H-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-3H-1,3-thiazole-2-carboxylic acid (CID 87243936) is 2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-3H-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-3H-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-3H-1,3-thiazole-2-carboxylic acid is CCOc1nc(SC2(C(=O)O)NC=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]-3H-1,3-thiazole-2-carboxylic acid?
The InChIKey is SNBWDQDDPZEESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O3S2/c1-3-7-9(15)8-10(17-7)18-13(19-11(8)22-4-2)24-14(12(20)21)16-5-6-23-14/h5-6,16H,3-4H2,1-2H3,(H,20,21)(H,17,18,19).
What are the key properties of 2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-3H-1,3-thiazole-2-carboxylic acid?
2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-3H-1,3-thiazole-2-carboxylic acid has a molecular weight of 431.34 g/mol, XLogP of 3.32, 6 rotatable bonds, 3 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]-3H-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 87243936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).