1-[[7-[5-chloro-2-[(3,3-dimethylpiperazin-1-yl)methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione

C26H29ClN4O2S — CID 146445180

IUPAC1-[[7-[5-chloro-2-[(3,3-dimethylpiperazin-1-yl)methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
SMILESCc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1CN1CCNC(C)(C)C1
InChIInChI=1S/C26H29ClN4O2S/c1-16-10-17(27)11-20(21(16)14-30-9-8-29-26(2,3)15-30)19-6-7-28-22-12-18(34-25(19)22)13-31-23(32)4-5-24(31)33/h6-7,10-12,29H,4-5,8-9,13-15H2,1-3H3
InChIKeyNEDPDZCYOPHARU-UHFFFAOYSA-N
MW497.06 g/mol
LogP4.76
Rot. Bonds5

About 1-[[7-[5-chloro-2-[(3,3-dimethylpiperazin-1-yl)methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione

1-[[7-[5-chloro-2-[(3,3-dimethylpiperazin-1-yl)methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (PubChem CID 146445180) has the molecular formula C26H29ClN4O2S and a molecular weight of 497.06 g/mol. Its IUPAC name is 1-[[7-[5-chloro-2-[(3,3-dimethylpiperazin-1-yl)methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[[7-[5-chloro-2-[(3,3-dimethylpiperazin-1-yl)methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
PubChem CID146445180
Molecular FormulaC26H29ClN4O2S
Molecular Weight497.06 g/mol
Exact Mass496.17
IUPAC Name1-[[7-[5-chloro-2-[(3,3-dimethylpiperazin-1-yl)methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
SMILESCc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1CN1CCNC(C)(C)C1
InChIInChI=1S/C26H29ClN4O2S/c1-16-10-17(27)11-20(21(16)14-30-9-8-29-26(2,3)15-30)19-6-7-28-22-12-18(34-25(19)22)13-31-23(32)4-5-24(31)33/h6-7,10-12,29H,4-5,8-9,13-15H2,1-3H3
InChIKeyNEDPDZCYOPHARU-UHFFFAOYSA-N
XLogP4.76
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.06
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[[7-[5-chloro-2-[(3,3-dimethylpiperazin-1-yl)methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione with MolForge

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Related Compounds

1-[[7-[5-chloro-2-[(4-ethyl-2-methylpiperazin-1-yl)methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
CID 146445364
1-[[7-[5-chloro-2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
CID 146445121
1-[[7-[5-chloro-2-(2,5-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
CID 146445029
1-[[7-[5-chloro-3-methyl-2-[[(2S)-2-methyl-4-propan-2-ylpiperazin-1-yl]methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
CID 146445045
1-[[7-[2-(3-azabicyclo[3.1.0]hexan-1-ylmethoxy)-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
CID 138610066
3-[[7-[5-chloro-3-methyl-2-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 146445393
1-[[7-[2-(3-azabicyclo[3.1.1]heptan-6-yloxy)-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
CID 154606498
1-[[7-[6-chloro-1-(5,5-dimethylpyrrolidin-3-yl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
CID 170429102
tert-butyl 3-[[4-chloro-2-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]methyl]-3-cyanoazetidine-1-carboxylate
CID 138631688
1-[[7-[5-chloro-2-[(1R,2S)-2-(fluoromethyl)cyclopentyl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
CID 159736050
1-[[7-[1-(azetidin-3-yl)-6-chlorospiro[2,3-dihydroquinoline-4,1'-cyclopropane]-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
CID 164871450
3-[[7-[5-chloro-3-methyl-2-(morpholin-2-ylmethyl)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 146445222

Frequently Asked Questions

What is the IUPAC name of 1-[[7-[5-chloro-2-[(3,3-dimethylpiperazin-1-yl)methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[[7-[5-chloro-2-[(3,3-dimethylpiperazin-1-yl)methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (CID 146445180) is 1-[[7-[5-chloro-2-[(3,3-dimethylpiperazin-1-yl)methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[[7-[5-chloro-2-[(3,3-dimethylpiperazin-1-yl)methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[[7-[5-chloro-2-[(3,3-dimethylpiperazin-1-yl)methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1CN1CCNC(C)(C)C1.
What is the InChIKey of 1-[[7-[5-chloro-2-[(3,3-dimethylpiperazin-1-yl)methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?
The InChIKey is NEDPDZCYOPHARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O2S/c1-16-10-17(27)11-20(21(16)14-30-9-8-29-26(2,3)15-30)19-6-7-28-22-12-18(34-25(19)22)13-31-23(32)4-5-24(31)33/h6-7,10-12,29H,4-5,8-9,13-15H2,1-3H3.
What are the key properties of 1-[[7-[5-chloro-2-[(3,3-dimethylpiperazin-1-yl)methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?
1-[[7-[5-chloro-2-[(3,3-dimethylpiperazin-1-yl)methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione has a molecular weight of 497.06 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-[5-chloro-2-[(3,3-dimethylpiperazin-1-yl)methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 146445180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).