1-[2-ethyl-6-[2-(3-methoxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-1-benzofuran-3-yl]propan-1-one

C26H26N2O5S — CID 23572867

IUPAC1-[2-ethyl-6-[2-(3-methoxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-1-benzofuran-3-yl]propan-1-one
SMILESCCC(=O)c1c(CC)oc2cc(Oc3ccnc4cc(C(=O)N5CCC(OC)C5)sc34)ccc12
InChIInChI=1S/C26H26N2O5S/c1-4-19(29)24-17-7-6-15(12-22(17)33-20(24)5-2)32-21-8-10-27-18-13-23(34-25(18)21)26(30)28-11-9-16(14-28)31-3/h6-8,10,12-13,16H,4-5,9,11,14H2,1-3H3
InChIKeyMRTCIJTVQXTAQT-UHFFFAOYSA-N
MW478.57 g/mol
LogP5.85
Rot. Bonds7

About 1-[2-ethyl-6-[2-(3-methoxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-1-benzofuran-3-yl]propan-1-one

1-[2-ethyl-6-[2-(3-methoxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-1-benzofuran-3-yl]propan-1-one (PubChem CID 23572867) has the molecular formula C26H26N2O5S and a molecular weight of 478.57 g/mol. Its IUPAC name is 1-[2-ethyl-6-[2-(3-methoxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-1-benzofuran-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[2-ethyl-6-[2-(3-methoxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-1-benzofuran-3-yl]propan-1-one
PubChem CID23572867
Molecular FormulaC26H26N2O5S
Molecular Weight478.57 g/mol
Exact Mass478.16
IUPAC Name1-[2-ethyl-6-[2-(3-methoxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-1-benzofuran-3-yl]propan-1-one
SMILESCCC(=O)c1c(CC)oc2cc(Oc3ccnc4cc(C(=O)N5CCC(OC)C5)sc34)ccc12
InChIInChI=1S/C26H26N2O5S/c1-4-19(29)24-17-7-6-15(12-22(17)33-20(24)5-2)32-21-8-10-27-18-13-23(34-25(18)21)26(30)28-11-9-16(14-28)31-3/h6-8,10,12-13,16H,4-5,9,11,14H2,1-3H3
InChIKeyMRTCIJTVQXTAQT-UHFFFAOYSA-N
XLogP5.85
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.57
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-ethyl-6-[2-(3-methoxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-1-benzofuran-3-yl]propan-1-one?
The IUPAC name of 1-[2-ethyl-6-[2-(3-methoxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-1-benzofuran-3-yl]propan-1-one (CID 23572867) is 1-[2-ethyl-6-[2-(3-methoxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-1-benzofuran-3-yl]propan-1-one.
What is the SMILES notation for 1-[2-ethyl-6-[2-(3-methoxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-1-benzofuran-3-yl]propan-1-one?
The canonical SMILES for 1-[2-ethyl-6-[2-(3-methoxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-1-benzofuran-3-yl]propan-1-one is CCC(=O)c1c(CC)oc2cc(Oc3ccnc4cc(C(=O)N5CCC(OC)C5)sc34)ccc12.
What is the InChIKey of 1-[2-ethyl-6-[2-(3-methoxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-1-benzofuran-3-yl]propan-1-one?
The InChIKey is MRTCIJTVQXTAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5S/c1-4-19(29)24-17-7-6-15(12-22(17)33-20(24)5-2)32-21-8-10-27-18-13-23(34-25(18)21)26(30)28-11-9-16(14-28)31-3/h6-8,10,12-13,16H,4-5,9,11,14H2,1-3H3.
What are the key properties of 1-[2-ethyl-6-[2-(3-methoxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-1-benzofuran-3-yl]propan-1-one?
1-[2-ethyl-6-[2-(3-methoxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-1-benzofuran-3-yl]propan-1-one has a molecular weight of 478.57 g/mol, XLogP of 5.85, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethyl-6-[2-(3-methoxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-1-benzofuran-3-yl]propan-1-one is sourced from PubChem (CID 23572867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).