[(3S)-1-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidin-3-yl] acetate

C26H25FN2O5S — CID 58474291

IUPAC[(3S)-1-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@H]1CCN(C(=O)c2cc3nccc(Oc4ccc(CC(=O)CC5CC5)cc4F)c3s2)C1
InChIInChI=1S/C26H25FN2O5S/c1-15(30)33-19-7-9-29(14-19)26(32)24-13-21-25(35-24)23(6-8-28-21)34-22-5-4-17(12-20(22)27)11-18(31)10-16-2-3-16/h4-6,8,12-13,16,19H,2-3,7,9-11,14H2,1H3/t19-/m0/s1
InChIKeyRZRLHMGEHCJAJS-IBGZPJMESA-N
MW496.56 g/mol
LogP4.92
Rot. Bonds8

About [(3S)-1-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidin-3-yl] acetate

[(3S)-1-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidin-3-yl] acetate (PubChem CID 58474291) has the molecular formula C26H25FN2O5S and a molecular weight of 496.56 g/mol. Its IUPAC name is [(3S)-1-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(3S)-1-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidin-3-yl] acetate
PubChem CID58474291
Molecular FormulaC26H25FN2O5S
Molecular Weight496.56 g/mol
Exact Mass496.15
IUPAC Name[(3S)-1-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@H]1CCN(C(=O)c2cc3nccc(Oc4ccc(CC(=O)CC5CC5)cc4F)c3s2)C1
InChIInChI=1S/C26H25FN2O5S/c1-15(30)33-19-7-9-29(14-19)26(32)24-13-21-25(35-24)23(6-8-28-21)34-22-5-4-17(12-20(22)27)11-18(31)10-16-2-3-16/h4-6,8,12-13,16,19H,2-3,7,9-11,14H2,1H3/t19-/m0/s1
InChIKeyRZRLHMGEHCJAJS-IBGZPJMESA-N
XLogP4.92
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Thieno[3,2-b]pyridine-based inhibitor, 6e
CID 24901702
Ethyl 4-[({7-[3-fluoro-4-({[(2-fluoro-5-methylphenyl)amino]carbonyl}amino)phenoxy]thieno[3,2-b]pyridin-2-yl}carbonyl)amino]butanoate
CID 86290273
Methyl 2-[3-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propylamino]acetate
CID 86290624
Methyl 2-[3-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 86290626
Methyl 7-[4-({[(2-fluoro-5-methylphenyl)amino]carbonyl}amino)-phenoxy]thieno[3,2-b]pyridine-2-carboxylate
CID 51041147
Methyl 7-{3-[(3-methyl-2-furoyl)amino]phenoxy}thieno[3,2-b]pyridine-2-carboxylate
CID 86290322
N,N-diethyl-7-[3-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]thieno[3,2-b]pyridine-2-carboxamide
CID 86290418
Methyl {[3-({[7-(3-{[(2-fluoro-5-methylphenyl)amino]carbonyl}phenoxy)thieno[3,2-b]pyridin-2-yl]carbonyl}amino)propyl]amino}acetate
CID 86290461
Methyl ({3-[({7-[3-fluoro-4-({[(2-fluoro-5-methylphenyl)amino]carbonyl}amino)phenoxy]thieno[3,2-b]pyridin-2-yl}carbonyl)amino]propyl}amino)acetate
CID 86290665
Dimethyl 2,2'-({3-[({7-[3-fluoro-4-({[(2-fluoro-5-methylphenyl)amino]carbonyl}amino)phenoxy]thieno[3,2-b]pyridin-2-yl}carbonyl)amino]propyl}imino)diacetate
CID 86290666
Methyl 2-[2-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]ethyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 86290704
Methyl 1-[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidine-3-carboxylate
CID 86290705

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidin-3-yl] acetate?
The IUPAC name of [(3S)-1-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidin-3-yl] acetate (CID 58474291) is [(3S)-1-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidin-3-yl] acetate.
What is the SMILES notation for [(3S)-1-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidin-3-yl] acetate?
The canonical SMILES for [(3S)-1-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidin-3-yl] acetate is CC(=O)O[C@H]1CCN(C(=O)c2cc3nccc(Oc4ccc(CC(=O)CC5CC5)cc4F)c3s2)C1.
What is the InChIKey of [(3S)-1-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidin-3-yl] acetate?
The InChIKey is RZRLHMGEHCJAJS-IBGZPJMESA-N. The full InChI is InChI=1S/C26H25FN2O5S/c1-15(30)33-19-7-9-29(14-19)26(32)24-13-21-25(35-24)23(6-8-28-21)34-22-5-4-17(12-20(22)27)11-18(31)10-16-2-3-16/h4-6,8,12-13,16,19H,2-3,7,9-11,14H2,1H3/t19-/m0/s1.
What are the key properties of [(3S)-1-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidin-3-yl] acetate?
[(3S)-1-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidin-3-yl] acetate has a molecular weight of 496.56 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidin-3-yl] acetate is sourced from PubChem (CID 58474291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).