methanesulfinate;methyl (E)-3-[3-[3-(3-aminobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enoate

C25H22N3O5S- — CID 158158466

IUPACmethanesulfinate;methyl (E)-3-[3-[3-(3-aminobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(-c2cnc3[nH]cc(C(=O)c4cccc(N)c4)c3c2)c1.CS(=O)[O-]
InChIInChI=1S/C24H19N3O3.CH4O2S/c1-30-22(28)9-8-15-4-2-5-16(10-15)18-12-20-21(14-27-24(20)26-13-18)23(29)17-6-3-7-19(25)11-17;1-4(2)3/h2-14H,25H2,1H3,(H,26,27);1H3,(H,2,3)/p-1/b9-8+;
InChIKeyAMRYFOOAGYPPGF-HRNDJLQDSA-M
MW476.53 g/mol
LogP3.72
Rot. Bonds5

About methanesulfinate;methyl (E)-3-[3-[3-(3-aminobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enoate

methanesulfinate;methyl (E)-3-[3-[3-(3-aminobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enoate (PubChem CID 158158466) has the molecular formula C25H22N3O5S- and a molecular weight of 476.53 g/mol. Its IUPAC name is methanesulfinate;methyl (E)-3-[3-[3-(3-aminobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethanesulfinate;methyl (E)-3-[3-[3-(3-aminobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enoate
PubChem CID158158466
Molecular FormulaC25H22N3O5S-
Molecular Weight476.53 g/mol
Exact Mass476.13
IUPAC Namemethanesulfinate;methyl (E)-3-[3-[3-(3-aminobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(-c2cnc3[nH]cc(C(=O)c4cccc(N)c4)c3c2)c1.CS(=O)[O-]
InChIInChI=1S/C24H19N3O3.CH4O2S/c1-30-22(28)9-8-15-4-2-5-16(10-15)18-12-20-21(14-27-24(20)26-13-18)23(29)17-6-3-7-19(25)11-17;1-4(2)3/h2-14H,25H2,1H3,(H,26,27);1H3,(H,2,3)/p-1/b9-8+;
InChIKeyAMRYFOOAGYPPGF-HRNDJLQDSA-M
XLogP3.72
TPSA138.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methanesulfinate;methyl (E)-3-[3-[3-(3-aminobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (Z)-3-[3-[3-[3-(methanesulfonamido)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enoate
CID 134454192
(E)-3-[3-[3-(2,4-dichlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enoic acid
CID 58087277
[5-(3-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2,5-dimethylpyrazol-3-yl)methanone
CID 11370950
ethane;methyl (E)-3-(3-aminophenyl)prop-2-enoate
CID 144922211
(3-aminophenyl)-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;5-methyl-1H-pyrrolo[2,3-b]pyridine;(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3-nitrophenyl)methanone;3-nitrobenzoyl chloride
CID 159743808
(E)-3-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118254297
(E)-N-methyl-3-[3-[3-[6-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
CID 122421310
3-[3-[3-(3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid
CID 67006154
5-(3-carboxyphenyl)-3-[2,6-difluoro-3-[propyl(sulfinato)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine
CID 90932588
dichlorotin;methane;methyl (E)-3-(3-aminophenyl)prop-2-enoate;methyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 159181390
(E)-3-[3-(3-furo[2,3-b]pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-methylprop-2-enamide
CID 122421964
1-pyridin-4-yl-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea
CID 58086585

Frequently Asked Questions

What is the IUPAC name of methanesulfinate;methyl (E)-3-[3-[3-(3-aminobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enoate?
The IUPAC name of methanesulfinate;methyl (E)-3-[3-[3-(3-aminobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enoate (CID 158158466) is methanesulfinate;methyl (E)-3-[3-[3-(3-aminobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enoate.
What is the SMILES notation for methanesulfinate;methyl (E)-3-[3-[3-(3-aminobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enoate?
The canonical SMILES for methanesulfinate;methyl (E)-3-[3-[3-(3-aminobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(-c2cnc3[nH]cc(C(=O)c4cccc(N)c4)c3c2)c1.CS(=O)[O-].
What is the InChIKey of methanesulfinate;methyl (E)-3-[3-[3-(3-aminobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enoate?
The InChIKey is AMRYFOOAGYPPGF-HRNDJLQDSA-M. The full InChI is InChI=1S/C24H19N3O3.CH4O2S/c1-30-22(28)9-8-15-4-2-5-16(10-15)18-12-20-21(14-27-24(20)26-13-18)23(29)17-6-3-7-19(25)11-17;1-4(2)3/h2-14H,25H2,1H3,(H,26,27);1H3,(H,2,3)/p-1/b9-8+;.
What are the key properties of methanesulfinate;methyl (E)-3-[3-[3-(3-aminobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enoate?
methanesulfinate;methyl (E)-3-[3-[3-(3-aminobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enoate has a molecular weight of 476.53 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfinate;methyl (E)-3-[3-[3-(3-aminobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 158158466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).