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

C29H24N4O4S — CID 18456560

IUPAC2-[4-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-isoquinolin-3-ylacetamide
SMILESO=C(Cc1ccc(Oc2ccnc3cc(C(=O)N4CCC(O)C4)sc23)cc1)Nc1cc2ccccc2cn1
InChIInChI=1S/C29H24N4O4S/c34-21-10-12-33(17-21)29(36)25-15-23-28(38-25)24(9-11-30-23)37-22-7-5-18(6-8-22)13-27(35)32-26-14-19-3-1-2-4-20(19)16-31-26/h1-9,11,14-16,21,34H,10,12-13,17H2,(H,31,32,35)
InChIKeyFBBRKIKUBPKCPC-UHFFFAOYSA-N
MW524.60 g/mol
LogP5.02
Rot. Bonds6

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

2-[4-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-isoquinolin-3-ylacetamide (PubChem CID 18456560) has the molecular formula C29H24N4O4S and a molecular weight of 524.60 g/mol. Its IUPAC name is 2-[4-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-isoquinolin-3-ylacetamide.

Molecular Properties

Compound Name2-[4-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-isoquinolin-3-ylacetamide
PubChem CID18456560
Molecular FormulaC29H24N4O4S
Molecular Weight524.60 g/mol
Exact Mass524.15
IUPAC Name2-[4-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-isoquinolin-3-ylacetamide
SMILESO=C(Cc1ccc(Oc2ccnc3cc(C(=O)N4CCC(O)C4)sc23)cc1)Nc1cc2ccccc2cn1
InChIInChI=1S/C29H24N4O4S/c34-21-10-12-33(17-21)29(36)25-15-23-28(38-25)24(9-11-30-23)37-22-7-5-18(6-8-22)13-27(35)32-26-14-19-3-1-2-4-20(19)16-31-26/h1-9,11,14-16,21,34H,10,12-13,17H2,(H,31,32,35)
InChIKeyFBBRKIKUBPKCPC-UHFFFAOYSA-N
XLogP5.02
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.60
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-isoquinolin-3-ylacetamide?
The IUPAC name of 2-[4-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-isoquinolin-3-ylacetamide (CID 18456560) is 2-[4-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-isoquinolin-3-ylacetamide.
What is the SMILES notation for 2-[4-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-isoquinolin-3-ylacetamide?
The canonical SMILES for 2-[4-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-isoquinolin-3-ylacetamide is O=C(Cc1ccc(Oc2ccnc3cc(C(=O)N4CCC(O)C4)sc23)cc1)Nc1cc2ccccc2cn1.
What is the InChIKey of 2-[4-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-isoquinolin-3-ylacetamide?
The InChIKey is FBBRKIKUBPKCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O4S/c34-21-10-12-33(17-21)29(36)25-15-23-28(38-25)24(9-11-30-23)37-22-7-5-18(6-8-22)13-27(35)32-26-14-19-3-1-2-4-20(19)16-31-26/h1-9,11,14-16,21,34H,10,12-13,17H2,(H,31,32,35).
What are the key properties of 2-[4-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-isoquinolin-3-ylacetamide?
2-[4-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-isoquinolin-3-ylacetamide has a molecular weight of 524.60 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-isoquinolin-3-ylacetamide is sourced from PubChem (CID 18456560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).