4-[3-(ethenylsulfonylamino)phenyl]-2-ethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid

C17H16N4O4S — CID 134538309

IUPAC4-[3-(ethenylsulfonylamino)phenyl]-2-ethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
SMILESC=CS(=O)(=O)Nc1cccc(-c2nc(CC)nc3[nH]cc(C(=O)O)c23)c1
InChIInChI=1S/C17H16N4O4S/c1-3-13-19-15(14-12(17(22)23)9-18-16(14)20-13)10-6-5-7-11(8-10)21-26(24,25)4-2/h4-9,21H,2-3H2,1H3,(H,22,23)(H,18,19,20)
InChIKeyZUCFPKWCQSHGHT-UHFFFAOYSA-N
MW372.41 g/mol
LogP2.77
Rot. Bonds6

About 4-[3-(ethenylsulfonylamino)phenyl]-2-ethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid

4-[3-(ethenylsulfonylamino)phenyl]-2-ethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid (PubChem CID 134538309) has the molecular formula C17H16N4O4S and a molecular weight of 372.41 g/mol. Its IUPAC name is 4-[3-(ethenylsulfonylamino)phenyl]-2-ethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[3-(ethenylsulfonylamino)phenyl]-2-ethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
PubChem CID134538309
Molecular FormulaC17H16N4O4S
Molecular Weight372.41 g/mol
Exact Mass372.09
IUPAC Name4-[3-(ethenylsulfonylamino)phenyl]-2-ethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
SMILESC=CS(=O)(=O)Nc1cccc(-c2nc(CC)nc3[nH]cc(C(=O)O)c23)c1
InChIInChI=1S/C17H16N4O4S/c1-3-13-19-15(14-12(17(22)23)9-18-16(14)20-13)10-6-5-7-11(8-10)21-26(24,25)4-2/h4-9,21H,2-3H2,1H3,(H,22,23)(H,18,19,20)
InChIKeyZUCFPKWCQSHGHT-UHFFFAOYSA-N
XLogP2.77
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethyl-4-(3-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 134538137
2-ethyl-4-[3-[methyl(methylsulfonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 134538160
4-(3-amino-4-fluorophenyl)-2-ethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 134538031
4-[3-(ethenylsulfonylamino)phenyl]-2,3-dimethyl-1H-indole-7-carboxamide
CID 121293857
4-[3-[(2-methyloxirane-2-carbonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 134538180
N-[3-[4-ethenyl-5-(methylamino)-1-propan-2-ylpyrazol-3-yl]phenyl]ethenesulfonamide
CID 123716488
N-(3-methylphenyl)ethenesulfonamide
CID 58724758
4-(3-cyanophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 134538313
ethyl 4-[3-(2-methylidenebutanoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599597
4-[3-(cyclohexene-1-carbonylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 134538195
ethyl 4-[3-(2-fluoroprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599414
ethyl 4-[3-(2-methoxybut-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 123600937

Frequently Asked Questions

What is the IUPAC name of 4-[3-(ethenylsulfonylamino)phenyl]-2-ethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[3-(ethenylsulfonylamino)phenyl]-2-ethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid (CID 134538309) is 4-[3-(ethenylsulfonylamino)phenyl]-2-ethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[3-(ethenylsulfonylamino)phenyl]-2-ethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[3-(ethenylsulfonylamino)phenyl]-2-ethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid is C=CS(=O)(=O)Nc1cccc(-c2nc(CC)nc3[nH]cc(C(=O)O)c23)c1.
What is the InChIKey of 4-[3-(ethenylsulfonylamino)phenyl]-2-ethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The InChIKey is ZUCFPKWCQSHGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4S/c1-3-13-19-15(14-12(17(22)23)9-18-16(14)20-13)10-6-5-7-11(8-10)21-26(24,25)4-2/h4-9,21H,2-3H2,1H3,(H,22,23)(H,18,19,20).
What are the key properties of 4-[3-(ethenylsulfonylamino)phenyl]-2-ethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
4-[3-(ethenylsulfonylamino)phenyl]-2-ethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid has a molecular weight of 372.41 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(ethenylsulfonylamino)phenyl]-2-ethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 134538309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).