4-[(2-amino-5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]benzoic acid

C15H14N4O2S — CID 177400345

IUPAC4-[(2-amino-5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]benzoic acid
SMILESCCc1c(Sc2ccc(C(=O)O)cc2)[nH]c2nc(N)ncc12
InChIInChI=1S/C15H14N4O2S/c1-2-10-11-7-17-15(16)19-12(11)18-13(10)22-9-5-3-8(4-6-9)14(20)21/h3-7H,2H2,1H3,(H,20,21)(H3,16,17,18,19)
InChIKeyIZPPEKJGOJJHTF-UHFFFAOYSA-N
MW314.37 g/mol
LogP2.95
Rot. Bonds4

About 4-[(2-amino-5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]benzoic acid

4-[(2-amino-5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]benzoic acid (PubChem CID 177400345) has the molecular formula C15H14N4O2S and a molecular weight of 314.37 g/mol. Its IUPAC name is 4-[(2-amino-5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name4-[(2-amino-5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]benzoic acid
PubChem CID177400345
Molecular FormulaC15H14N4O2S
Molecular Weight314.37 g/mol
Exact Mass314.08
IUPAC Name4-[(2-amino-5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]benzoic acid
SMILESCCc1c(Sc2ccc(C(=O)O)cc2)[nH]c2nc(N)ncc12
InChIInChI=1S/C15H14N4O2S/c1-2-10-11-7-17-15(16)19-12(11)18-13(10)22-9-5-3-8(4-6-9)14(20)21/h3-7H,2H2,1H3,(H,20,21)(H3,16,17,18,19)
InChIKeyIZPPEKJGOJJHTF-UHFFFAOYSA-N
XLogP2.95
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[(2-amino-5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]benzoic acid with MolForge

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Related Compounds

4-[(2-amino-5-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]benzoic acid
CID 135468024
4-(6-bromo-7-ethyl-1H-imidazo[4,5-b]pyridin-2-yl)benzoic acid
CID 145486335
4-(4-carboxyphenyl)sulfanylbenzoic acid;bis(tetraethylazanium)
CID 67856181
4-(5,6-dimethylpyrazin-2-yl)sulfanylbenzoic acid
CID 114474921
4-(2-methoxycarbonylpyrimidin-4-yl)sulfanylbenzoic acid
CID 66285000
4-(6-propylpyrimidin-4-yl)sulfanylbenzoic acid
CID 61239753
4-chloro-3-ethyl-2-methylquinoline-6-carboxylic acid
CID 768486
4-[4-(carboxymethyl)-2-ethylphenyl]sulfanylbenzoic acid
CID 91878674
4-[(3-bromo-2-pyridinyl)sulfanyl]benzoic acid
CID 61373158
2-aminopyrimidine-5-carboxylic acid
CID 7020367
4-(5-ethyl-2-methylpyrimidin-4-yl)benzoic acid
CID 56712611
3-ethyl-2,4-dimethylquinoline-6-carboxylic acid
CID 50888886

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]benzoic acid?
The IUPAC name of 4-[(2-amino-5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]benzoic acid (CID 177400345) is 4-[(2-amino-5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]benzoic acid.
What is the SMILES notation for 4-[(2-amino-5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]benzoic acid?
The canonical SMILES for 4-[(2-amino-5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]benzoic acid is CCc1c(Sc2ccc(C(=O)O)cc2)[nH]c2nc(N)ncc12.
What is the InChIKey of 4-[(2-amino-5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]benzoic acid?
The InChIKey is IZPPEKJGOJJHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2S/c1-2-10-11-7-17-15(16)19-12(11)18-13(10)22-9-5-3-8(4-6-9)14(20)21/h3-7H,2H2,1H3,(H,20,21)(H3,16,17,18,19).
What are the key properties of 4-[(2-amino-5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]benzoic acid?
4-[(2-amino-5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]benzoic acid has a molecular weight of 314.37 g/mol, XLogP of 2.95, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]benzoic acid is sourced from PubChem (CID 177400345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).