1-[[7-[5-chloro-3-methyl-2-[(3S,4R)-3-methylpiperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione

C25H26ClN3O3S — CID 138609916

IUPAC1-[[7-[5-chloro-3-methyl-2-[(3S,4R)-3-methylpiperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
SMILESCc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1O[C@@H]1CCNC[C@@H]1C
InChIInChI=1S/C25H26ClN3O3S/c1-14-9-16(26)10-19(24(14)32-21-6-7-27-12-15(21)2)18-5-8-28-20-11-17(33-25(18)20)13-29-22(30)3-4-23(29)31/h5,8-11,15,21,27H,3-4,6-7,12-13H2,1-2H3/t15-,21+/m0/s1
InChIKeyTZRCZTLMNKIMSY-YCRPNKLZSA-N
MW484.02 g/mol
LogP4.95
Rot. Bonds5

About 1-[[7-[5-chloro-3-methyl-2-[(3S,4R)-3-methylpiperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione

1-[[7-[5-chloro-3-methyl-2-[(3S,4R)-3-methylpiperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (PubChem CID 138609916) has the molecular formula C25H26ClN3O3S and a molecular weight of 484.02 g/mol. Its IUPAC name is 1-[[7-[5-chloro-3-methyl-2-[(3S,4R)-3-methylpiperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[[7-[5-chloro-3-methyl-2-[(3S,4R)-3-methylpiperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
PubChem CID138609916
Molecular FormulaC25H26ClN3O3S
Molecular Weight484.02 g/mol
Exact Mass483.14
IUPAC Name1-[[7-[5-chloro-3-methyl-2-[(3S,4R)-3-methylpiperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
SMILESCc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1O[C@@H]1CCNC[C@@H]1C
InChIInChI=1S/C25H26ClN3O3S/c1-14-9-16(26)10-19(24(14)32-21-6-7-27-12-15(21)2)18-5-8-28-20-11-17(33-25(18)20)13-29-22(30)3-4-23(29)31/h5,8-11,15,21,27H,3-4,6-7,12-13H2,1-2H3/t15-,21+/m0/s1
InChIKeyTZRCZTLMNKIMSY-YCRPNKLZSA-N
XLogP4.95
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.02
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[7-[5-chloro-3-methyl-2-[(3S,4R)-3-methylpiperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[[7-[5-chloro-3-methyl-2-[(3S,4R)-3-methylpiperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (CID 138609916) is 1-[[7-[5-chloro-3-methyl-2-[(3S,4R)-3-methylpiperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[[7-[5-chloro-3-methyl-2-[(3S,4R)-3-methylpiperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[[7-[5-chloro-3-methyl-2-[(3S,4R)-3-methylpiperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1O[C@@H]1CCNC[C@@H]1C.
What is the InChIKey of 1-[[7-[5-chloro-3-methyl-2-[(3S,4R)-3-methylpiperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?
The InChIKey is TZRCZTLMNKIMSY-YCRPNKLZSA-N. The full InChI is InChI=1S/C25H26ClN3O3S/c1-14-9-16(26)10-19(24(14)32-21-6-7-27-12-15(21)2)18-5-8-28-20-11-17(33-25(18)20)13-29-22(30)3-4-23(29)31/h5,8-11,15,21,27H,3-4,6-7,12-13H2,1-2H3/t15-,21+/m0/s1.
What are the key properties of 1-[[7-[5-chloro-3-methyl-2-[(3S,4R)-3-methylpiperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?
1-[[7-[5-chloro-3-methyl-2-[(3S,4R)-3-methylpiperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione has a molecular weight of 484.02 g/mol, XLogP of 4.95, 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-3-methyl-2-[(3S,4R)-3-methylpiperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 138609916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).