2-[3-fluoro-4-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methylacetamide

C21H20FN3O4S — CID 18456581

IUPAC2-[3-fluoro-4-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methylacetamide
SMILESCNC(=O)Cc1ccc(Oc2ccnc3cc(C(=O)N4CCC(O)C4)sc23)c(F)c1
InChIInChI=1S/C21H20FN3O4S/c1-23-19(27)9-12-2-3-16(14(22)8-12)29-17-4-6-24-15-10-18(30-20(15)17)21(28)25-7-5-13(26)11-25/h2-4,6,8,10,13,26H,5,7,9,11H2,1H3,(H,23,27)
InChIKeyBADOFUXPKKTSCH-UHFFFAOYSA-N
MW429.47 g/mol
LogP2.72
Rot. Bonds5

About 2-[3-fluoro-4-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methylacetamide

2-[3-fluoro-4-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methylacetamide (PubChem CID 18456581) has the molecular formula C21H20FN3O4S and a molecular weight of 429.47 g/mol. Its IUPAC name is 2-[3-fluoro-4-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[3-fluoro-4-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methylacetamide
PubChem CID18456581
Molecular FormulaC21H20FN3O4S
Molecular Weight429.47 g/mol
Exact Mass429.12
IUPAC Name2-[3-fluoro-4-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methylacetamide
SMILESCNC(=O)Cc1ccc(Oc2ccnc3cc(C(=O)N4CCC(O)C4)sc23)c(F)c1
InChIInChI=1S/C21H20FN3O4S/c1-23-19(27)9-12-2-3-16(14(22)8-12)29-17-4-6-24-15-10-18(30-20(15)17)21(28)25-7-5-13(26)11-25/h2-4,6,8,10,13,26H,5,7,9,11H2,1H3,(H,23,27)
InChIKeyBADOFUXPKKTSCH-UHFFFAOYSA-N
XLogP2.72
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methylacetamide?
The IUPAC name of 2-[3-fluoro-4-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methylacetamide (CID 18456581) is 2-[3-fluoro-4-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methylacetamide.
What is the SMILES notation for 2-[3-fluoro-4-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methylacetamide?
The canonical SMILES for 2-[3-fluoro-4-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methylacetamide is CNC(=O)Cc1ccc(Oc2ccnc3cc(C(=O)N4CCC(O)C4)sc23)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methylacetamide?
The InChIKey is BADOFUXPKKTSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O4S/c1-23-19(27)9-12-2-3-16(14(22)8-12)29-17-4-6-24-15-10-18(30-20(15)17)21(28)25-7-5-13(26)11-25/h2-4,6,8,10,13,26H,5,7,9,11H2,1H3,(H,23,27).
What are the key properties of 2-[3-fluoro-4-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methylacetamide?
2-[3-fluoro-4-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methylacetamide has a molecular weight of 429.47 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methylacetamide is sourced from PubChem (CID 18456581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).