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

C23H19ClFN3O3S — CID 146026044

IUPAC1-[[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrole-2,5-dione
SMILESCc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C=CC4=O)sc23)c1O[C@@H]1CNC[C@@H]1F
InChIInChI=1S/C23H19ClFN3O3S/c1-12-6-13(24)7-16(22(12)31-19-10-26-9-17(19)25)15-4-5-27-18-8-14(32-23(15)18)11-28-20(29)2-3-21(28)30/h2-8,17,19,26H,9-11H2,1H3/t17-,19+/m0/s1
InChIKeyVVNOHIQTIZVJIJ-PKOBYXMFSA-N
MW471.94 g/mol
LogP4.04
Rot. Bonds5

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

1-[[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrole-2,5-dione (PubChem CID 146026044) has the molecular formula C23H19ClFN3O3S and a molecular weight of 471.94 g/mol. Its IUPAC name is 1-[[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrole-2,5-dione
PubChem CID146026044
Molecular FormulaC23H19ClFN3O3S
Molecular Weight471.94 g/mol
Exact Mass471.08
IUPAC Name1-[[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrole-2,5-dione
SMILESCc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C=CC4=O)sc23)c1O[C@@H]1CNC[C@@H]1F
InChIInChI=1S/C23H19ClFN3O3S/c1-12-6-13(24)7-16(22(12)31-19-10-26-9-17(19)25)15-4-5-27-18-8-14(32-23(15)18)11-28-20(29)2-3-21(28)30/h2-8,17,19,26H,9-11H2,1H3/t17-,19+/m0/s1
InChIKeyVVNOHIQTIZVJIJ-PKOBYXMFSA-N
XLogP4.04
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.94
LogP ≤ 54.04
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-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrole-2,5-dione?
The IUPAC name of 1-[[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrole-2,5-dione (CID 146026044) is 1-[[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrole-2,5-dione is Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C=CC4=O)sc23)c1O[C@@H]1CNC[C@@H]1F.
What is the InChIKey of 1-[[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrole-2,5-dione?
The InChIKey is VVNOHIQTIZVJIJ-PKOBYXMFSA-N. The full InChI is InChI=1S/C23H19ClFN3O3S/c1-12-6-13(24)7-16(22(12)31-19-10-26-9-17(19)25)15-4-5-27-18-8-14(32-23(15)18)11-28-20(29)2-3-21(28)30/h2-8,17,19,26H,9-11H2,1H3/t17-,19+/m0/s1.
What are the key properties of 1-[[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrole-2,5-dione?
1-[[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrole-2,5-dione has a molecular weight of 471.94 g/mol, XLogP of 4.04, 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-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrole-2,5-dione is sourced from PubChem (CID 146026044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).