1-[[7-[5-chloro-2-[(3S,4S)-4-fluoropiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione

C24H23ClFN3O3S — CID 138609736

IUPAC1-[[7-[5-chloro-2-[(3S,4S)-4-fluoropiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
SMILESCc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1O[C@H]1CNCC[C@@H]1F
InChIInChI=1S/C24H23ClFN3O3S/c1-13-8-14(25)9-17(23(13)32-20-11-27-6-5-18(20)26)16-4-7-28-19-10-15(33-24(16)19)12-29-21(30)2-3-22(29)31/h4,7-10,18,20,27H,2-3,5-6,11-12H2,1H3/t18-,20-/m0/s1
InChIKeySSSXDQVGBNGPLK-ICSRJNTNSA-N
MW487.98 g/mol
LogP4.65
Rot. Bonds5

About 1-[[7-[5-chloro-2-[(3S,4S)-4-fluoropiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione

1-[[7-[5-chloro-2-[(3S,4S)-4-fluoropiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (PubChem CID 138609736) has the molecular formula C24H23ClFN3O3S and a molecular weight of 487.98 g/mol. Its IUPAC name is 1-[[7-[5-chloro-2-[(3S,4S)-4-fluoropiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[[7-[5-chloro-2-[(3S,4S)-4-fluoropiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
PubChem CID138609736
Molecular FormulaC24H23ClFN3O3S
Molecular Weight487.98 g/mol
Exact Mass487.11
IUPAC Name1-[[7-[5-chloro-2-[(3S,4S)-4-fluoropiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
SMILESCc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1O[C@H]1CNCC[C@@H]1F
InChIInChI=1S/C24H23ClFN3O3S/c1-13-8-14(25)9-17(23(13)32-20-11-27-6-5-18(20)26)16-4-7-28-19-10-15(33-24(16)19)12-29-21(30)2-3-22(29)31/h4,7-10,18,20,27H,2-3,5-6,11-12H2,1H3/t18-,20-/m0/s1
InChIKeySSSXDQVGBNGPLK-ICSRJNTNSA-N
XLogP4.65
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.98
LogP ≤ 54.65
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-2-[(3S,4S)-4-fluoropiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[[7-[5-chloro-2-[(3S,4S)-4-fluoropiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (CID 138609736) is 1-[[7-[5-chloro-2-[(3S,4S)-4-fluoropiperidin-3-yl]oxy-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-[(3S,4S)-4-fluoropiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[[7-[5-chloro-2-[(3S,4S)-4-fluoropiperidin-3-yl]oxy-3-methylphenyl]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]1CNCC[C@@H]1F.
What is the InChIKey of 1-[[7-[5-chloro-2-[(3S,4S)-4-fluoropiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?
The InChIKey is SSSXDQVGBNGPLK-ICSRJNTNSA-N. The full InChI is InChI=1S/C24H23ClFN3O3S/c1-13-8-14(25)9-17(23(13)32-20-11-27-6-5-18(20)26)16-4-7-28-19-10-15(33-24(16)19)12-29-21(30)2-3-22(29)31/h4,7-10,18,20,27H,2-3,5-6,11-12H2,1H3/t18-,20-/m0/s1.
What are the key properties of 1-[[7-[5-chloro-2-[(3S,4S)-4-fluoropiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?
1-[[7-[5-chloro-2-[(3S,4S)-4-fluoropiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione has a molecular weight of 487.98 g/mol, XLogP of 4.65, 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-[(3S,4S)-4-fluoropiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 138609736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).