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

C23H22ClN3O3S — CID 138609999

IUPAC1-[[7-[2-(3-aminocyclobutyl)oxy-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
SMILESCc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1OC1CC(N)C1
InChIInChI=1S/C23H22ClN3O3S/c1-12-6-13(24)7-18(22(12)30-15-8-14(25)9-15)17-4-5-26-19-10-16(31-23(17)19)11-27-20(28)2-3-21(27)29/h4-7,10,14-15H,2-3,8-9,11,25H2,1H3
InChIKeyRWJHYKMAOUYNOE-UHFFFAOYSA-N
MW455.97 g/mol
LogP4.44
Rot. Bonds5

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

1-[[7-[2-(3-aminocyclobutyl)oxy-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (PubChem CID 138609999) has the molecular formula C23H22ClN3O3S and a molecular weight of 455.97 g/mol. Its IUPAC name is 1-[[7-[2-(3-aminocyclobutyl)oxy-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[[7-[2-(3-aminocyclobutyl)oxy-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
PubChem CID138609999
Molecular FormulaC23H22ClN3O3S
Molecular Weight455.97 g/mol
Exact Mass455.11
IUPAC Name1-[[7-[2-(3-aminocyclobutyl)oxy-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
SMILESCc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1OC1CC(N)C1
InChIInChI=1S/C23H22ClN3O3S/c1-12-6-13(24)7-18(22(12)30-15-8-14(25)9-15)17-4-5-26-19-10-16(31-23(17)19)11-27-20(28)2-3-21(27)29/h4-7,10,14-15H,2-3,8-9,11,25H2,1H3
InChIKeyRWJHYKMAOUYNOE-UHFFFAOYSA-N
XLogP4.44
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.97
LogP ≤ 54.44
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-[2-(3-aminocyclobutyl)oxy-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[[7-[2-(3-aminocyclobutyl)oxy-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (CID 138609999) is 1-[[7-[2-(3-aminocyclobutyl)oxy-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[[7-[2-(3-aminocyclobutyl)oxy-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[[7-[2-(3-aminocyclobutyl)oxy-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1OC1CC(N)C1.
What is the InChIKey of 1-[[7-[2-(3-aminocyclobutyl)oxy-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?
The InChIKey is RWJHYKMAOUYNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O3S/c1-12-6-13(24)7-18(22(12)30-15-8-14(25)9-15)17-4-5-26-19-10-16(31-23(17)19)11-27-20(28)2-3-21(27)29/h4-7,10,14-15H,2-3,8-9,11,25H2,1H3.
What are the key properties of 1-[[7-[2-(3-aminocyclobutyl)oxy-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?
1-[[7-[2-(3-aminocyclobutyl)oxy-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione has a molecular weight of 455.97 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-[2-(3-aminocyclobutyl)oxy-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 138609999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).