ethyl (E)-3-[5-amino-1-(benzenesulfonyl)-2-[4-[(4-methylsulfanylpiperidin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]but-2-enoate

C32H36N4O4S2 — CID 166924081

IUPACethyl (E)-3-[5-amino-1-(benzenesulfonyl)-2-[4-[(4-methylsulfanylpiperidin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]but-2-enoate
SMILESCCOC(=O)/C=C(\C)c1c(N)cnc2c1cc(-c1ccc(CN3CCC(SC)CC3)cc1)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H36N4O4S2/c1-4-40-30(37)18-22(2)31-27-19-29(24-12-10-23(11-13-24)21-35-16-14-25(41-3)15-17-35)36(32(27)34-20-28(31)33)42(38,39)26-8-6-5-7-9-26/h5-13,18-20,25H,4,14-17,21,33H2,1-3H3/b22-18+
InChIKeyOEZOVNCANLWYJI-RELWKKBWSA-N
MW604.80 g/mol
LogP5.82
Rot. Bonds9

About ethyl (E)-3-[5-amino-1-(benzenesulfonyl)-2-[4-[(4-methylsulfanylpiperidin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]but-2-enoate

ethyl (E)-3-[5-amino-1-(benzenesulfonyl)-2-[4-[(4-methylsulfanylpiperidin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]but-2-enoate (PubChem CID 166924081) has the molecular formula C32H36N4O4S2 and a molecular weight of 604.80 g/mol. Its IUPAC name is ethyl (E)-3-[5-amino-1-(benzenesulfonyl)-2-[4-[(4-methylsulfanylpiperidin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[5-amino-1-(benzenesulfonyl)-2-[4-[(4-methylsulfanylpiperidin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]but-2-enoate
PubChem CID166924081
Molecular FormulaC32H36N4O4S2
Molecular Weight604.80 g/mol
Exact Mass604.22
IUPAC Nameethyl (E)-3-[5-amino-1-(benzenesulfonyl)-2-[4-[(4-methylsulfanylpiperidin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]but-2-enoate
SMILESCCOC(=O)/C=C(\C)c1c(N)cnc2c1cc(-c1ccc(CN3CCC(SC)CC3)cc1)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H36N4O4S2/c1-4-40-30(37)18-22(2)31-27-19-29(24-12-10-23(11-13-24)21-35-16-14-25(41-3)15-17-35)36(32(27)34-20-28(31)33)42(38,39)26-8-6-5-7-9-26/h5-13,18-20,25H,4,14-17,21,33H2,1-3H3/b22-18+
InChIKeyOEZOVNCANLWYJI-RELWKKBWSA-N
XLogP5.82
TPSA107.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.80
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[5-amino-1-(benzenesulfonyl)-2-[4-[(4-methylsulfanylpiperidin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]but-2-enoate with MolForge

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Related Compounds

ethyl 2-(1-benzylpiperidin-4-yl)sulfanylacetate
CID 11277813
1-(benzenesulfonyl)-4-[(4-ethoxyphenyl)methyl]piperazine;oxalic acid
CID 17365974
ethyl 1-[(1-benzylpiperidin-4-yl)methyl]pyrazole-4-carboxylate
CID 66570485
ethyl (E)-3-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate
CID 73013894
ethyl 1-(benzenesulfonyl)-2-fluoro-5-phenylpyrrole-3-carboxylate
CID 66924523
2-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]propan-2-amine
CID 68995217
N-(1-benzylpiperidin-4-yl)-N-methyl-4-(4-sulfamoylphenyl)imidazole-1-carboxamide
CID 66683001
2-[4-[1-(benzenesulfonyl)-2-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-3-(4-nitrophenyl)pyrazol-1-yl]ethanol
CID 69000369
2,4-bis[1-(benzenesulfonyl)-6-methylindol-2-yl]-1,5-bis(1-benzylpiperidin-4-yl)penta-1,4-dien-3-one
CID 57259247
(1-benzylpiperidin-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 46774180
ethyl 2-(1-benzylpiperidin-4-ylidene)acetate;hydrochloride
CID 13349685
[10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl acetate
CID 58395545

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[5-amino-1-(benzenesulfonyl)-2-[4-[(4-methylsulfanylpiperidin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]but-2-enoate?
The IUPAC name of ethyl (E)-3-[5-amino-1-(benzenesulfonyl)-2-[4-[(4-methylsulfanylpiperidin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]but-2-enoate (CID 166924081) is ethyl (E)-3-[5-amino-1-(benzenesulfonyl)-2-[4-[(4-methylsulfanylpiperidin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-[5-amino-1-(benzenesulfonyl)-2-[4-[(4-methylsulfanylpiperidin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]but-2-enoate?
The canonical SMILES for ethyl (E)-3-[5-amino-1-(benzenesulfonyl)-2-[4-[(4-methylsulfanylpiperidin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]but-2-enoate is CCOC(=O)/C=C(\C)c1c(N)cnc2c1cc(-c1ccc(CN3CCC(SC)CC3)cc1)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl (E)-3-[5-amino-1-(benzenesulfonyl)-2-[4-[(4-methylsulfanylpiperidin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]but-2-enoate?
The InChIKey is OEZOVNCANLWYJI-RELWKKBWSA-N. The full InChI is InChI=1S/C32H36N4O4S2/c1-4-40-30(37)18-22(2)31-27-19-29(24-12-10-23(11-13-24)21-35-16-14-25(41-3)15-17-35)36(32(27)34-20-28(31)33)42(38,39)26-8-6-5-7-9-26/h5-13,18-20,25H,4,14-17,21,33H2,1-3H3/b22-18+.
What are the key properties of ethyl (E)-3-[5-amino-1-(benzenesulfonyl)-2-[4-[(4-methylsulfanylpiperidin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]but-2-enoate?
ethyl (E)-3-[5-amino-1-(benzenesulfonyl)-2-[4-[(4-methylsulfanylpiperidin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]but-2-enoate has a molecular weight of 604.80 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[5-amino-1-(benzenesulfonyl)-2-[4-[(4-methylsulfanylpiperidin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]but-2-enoate is sourced from PubChem (CID 166924081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).