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

C14H14N4O3S2 — CID 123416660

IUPAC2-[(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)cc12
InChIInChI=1S/C14H14N4O3S2/c1-3-7-5-8-10(15-7)17-13(18-11(8)21-4-2)23-14-16-9(6-22-14)12(19)20/h5-6H,3-4H2,1-2H3,(H,19,20)(H,15,17,18)
InChIKeyVNYISDKQMARHIQ-UHFFFAOYSA-N
MW350.43 g/mol
LogP3.22
Rot. Bonds6

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

2-[(4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 123416660) has the molecular formula C14H14N4O3S2 and a molecular weight of 350.43 g/mol. Its IUPAC name is 2-[(4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID123416660
Molecular FormulaC14H14N4O3S2
Molecular Weight350.43 g/mol
Exact Mass350.05
IUPAC Name2-[(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)cc12
InChIInChI=1S/C14H14N4O3S2/c1-3-7-5-8-10(15-7)17-13(18-11(8)21-4-2)23-14-16-9(6-22-14)12(19)20/h5-6H,3-4H2,1-2H3,(H,19,20)(H,15,17,18)
InChIKeyVNYISDKQMARHIQ-UHFFFAOYSA-N
XLogP3.22
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 2-[(4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazole-4-carboxylate
CID 67035494
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
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-[1-[(2-ethoxyacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66379813
2-(4-ethoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 20987012
2-[(4-ethylphenyl)methylamino]-1,3-thiazole-4-carboxylic acid
CID 106900901
6-ethoxy-2-ethylpyrimidine-4-carboxylic acid
CID 83879725
2-(2-ethoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 43140171
6-ethoxy-5-nitropyridine-2-carboxylic acid
CID 114403118
2-(4-ethylphenyl)-1,3-thiazole-4-carboxylic acid
CID 4962607
2-[[[2-(4-ethylphenoxy)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119244722
ethyl 4-methoxy-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 133059123

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazole-4-carboxylic acid (CID 123416660) is 2-[(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-[(4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(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)cc12.
What is the InChIKey of 2-[(4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is VNYISDKQMARHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3S2/c1-3-7-5-8-10(15-7)17-13(18-11(8)21-4-2)23-14-16-9(6-22-14)12(19)20/h5-6H,3-4H2,1-2H3,(H,19,20)(H,15,17,18).
What are the key properties of 2-[(4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[(4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 350.43 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 123416660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).