(E)-3-[1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid

C17H14N2O5S — CID 140775758

IUPAC(E)-3-[1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid
SMILESCOc1ccc(S(=O)(=O)n2ccc3cc(/C=C/C(=O)O)cnc32)cc1
InChIInChI=1S/C17H14N2O5S/c1-24-14-3-5-15(6-4-14)25(22,23)19-9-8-13-10-12(2-7-16(20)21)11-18-17(13)19/h2-11H,1H3,(H,20,21)/b7-2+
InChIKeyAUBOSCRXXJBYNA-FARCUNLSSA-N
MW358.38 g/mol
LogP2.38
Rot. Bonds5

About (E)-3-[1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid

(E)-3-[1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid (PubChem CID 140775758) has the molecular formula C17H14N2O5S and a molecular weight of 358.38 g/mol. Its IUPAC name is (E)-3-[1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid
PubChem CID140775758
Molecular FormulaC17H14N2O5S
Molecular Weight358.38 g/mol
Exact Mass358.06
IUPAC Name(E)-3-[1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid
SMILESCOc1ccc(S(=O)(=O)n2ccc3cc(/C=C/C(=O)O)cnc32)cc1
InChIInChI=1S/C17H14N2O5S/c1-24-14-3-5-15(6-4-14)25(22,23)19-9-8-13-10-12(2-7-16(20)21)11-18-17(13)19/h2-11H,1H3,(H,20,21)/b7-2+
InChIKeyAUBOSCRXXJBYNA-FARCUNLSSA-N
XLogP2.38
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid
CID 123874793
3-[1-(4-fluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid
CID 123264890
tert-butyl 3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyrrolo[2,3-b]pyridin-1-yl]sulfonylphenyl]prop-2-enoate
CID 123993384
(Z)-3-[2-methoxy-7-(4-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enoic acid
CID 58843137
1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 166595155
2-methoxy-5-(5-methoxypyrrolo[2,3-b]pyridin-1-yl)sulfonylaniline
CID 71493045
tert-butyl 3-[2-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyrrolo[2,3-b]pyridin-1-yl]sulfonylphenyl]prop-2-enoate
CID 123866281
CID 69129935
CID 69129935
azane;3-(4-methoxyphenyl)prop-2-enoic acid
CID 69170701
3-[5-methoxy-1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]propanoic acid
CID 58843081
5-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 151827977
(E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 2345488

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid (CID 140775758) is (E)-3-[1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid is COc1ccc(S(=O)(=O)n2ccc3cc(/C=C/C(=O)O)cnc32)cc1.
What is the InChIKey of (E)-3-[1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid?
The InChIKey is AUBOSCRXXJBYNA-FARCUNLSSA-N. The full InChI is InChI=1S/C17H14N2O5S/c1-24-14-3-5-15(6-4-14)25(22,23)19-9-8-13-10-12(2-7-16(20)21)11-18-17(13)19/h2-11H,1H3,(H,20,21)/b7-2+.
What are the key properties of (E)-3-[1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid?
(E)-3-[1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid has a molecular weight of 358.38 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid is sourced from PubChem (CID 140775758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).