5-ethoxy-N-[1-(1H-imidazo[4,5-b]pyridin-2-yl)-3-methylsulfanylpropyl]-3-methyl-1-benzofuran-2-carboxamide

C22H24N4O3S — CID 54584753

IUPAC5-ethoxy-N-[1-(1H-imidazo[4,5-b]pyridin-2-yl)-3-methylsulfanylpropyl]-3-methyl-1-benzofuran-2-carboxamide
SMILESCCOc1ccc2oc(C(=O)NC(CCSC)c3nc4ncccc4[nH]3)c(C)c2c1
InChIInChI=1S/C22H24N4O3S/c1-4-28-14-7-8-18-15(12-14)13(2)19(29-18)22(27)25-17(9-11-30-3)21-24-16-6-5-10-23-20(16)26-21/h5-8,10,12,17H,4,9,11H2,1-3H3,(H,25,27)(H,23,24,26)
InChIKeyXOQVIIRWRLDGDX-UHFFFAOYSA-N
MW424.53 g/mol
LogP4.64
Rot. Bonds8

About 5-ethoxy-N-[1-(1H-imidazo[4,5-b]pyridin-2-yl)-3-methylsulfanylpropyl]-3-methyl-1-benzofuran-2-carboxamide

5-ethoxy-N-[1-(1H-imidazo[4,5-b]pyridin-2-yl)-3-methylsulfanylpropyl]-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 54584753) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is 5-ethoxy-N-[1-(1H-imidazo[4,5-b]pyridin-2-yl)-3-methylsulfanylpropyl]-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-ethoxy-N-[1-(1H-imidazo[4,5-b]pyridin-2-yl)-3-methylsulfanylpropyl]-3-methyl-1-benzofuran-2-carboxamide
PubChem CID54584753
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name5-ethoxy-N-[1-(1H-imidazo[4,5-b]pyridin-2-yl)-3-methylsulfanylpropyl]-3-methyl-1-benzofuran-2-carboxamide
SMILESCCOc1ccc2oc(C(=O)NC(CCSC)c3nc4ncccc4[nH]3)c(C)c2c1
InChIInChI=1S/C22H24N4O3S/c1-4-28-14-7-8-18-15(12-14)13(2)19(29-18)22(27)25-17(9-11-30-3)21-24-16-6-5-10-23-20(16)26-21/h5-8,10,12,17H,4,9,11H2,1-3H3,(H,25,27)(H,23,24,26)
InChIKeyXOQVIIRWRLDGDX-UHFFFAOYSA-N
XLogP4.64
TPSA93.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-N-[1-(1H-imidazo[4,5-b]pyridin-2-yl)-3-methylsulfanylpropyl]-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of 5-ethoxy-N-[1-(1H-imidazo[4,5-b]pyridin-2-yl)-3-methylsulfanylpropyl]-3-methyl-1-benzofuran-2-carboxamide (CID 54584753) is 5-ethoxy-N-[1-(1H-imidazo[4,5-b]pyridin-2-yl)-3-methylsulfanylpropyl]-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-ethoxy-N-[1-(1H-imidazo[4,5-b]pyridin-2-yl)-3-methylsulfanylpropyl]-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-ethoxy-N-[1-(1H-imidazo[4,5-b]pyridin-2-yl)-3-methylsulfanylpropyl]-3-methyl-1-benzofuran-2-carboxamide is CCOc1ccc2oc(C(=O)NC(CCSC)c3nc4ncccc4[nH]3)c(C)c2c1.
What is the InChIKey of 5-ethoxy-N-[1-(1H-imidazo[4,5-b]pyridin-2-yl)-3-methylsulfanylpropyl]-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is XOQVIIRWRLDGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-4-28-14-7-8-18-15(12-14)13(2)19(29-18)22(27)25-17(9-11-30-3)21-24-16-6-5-10-23-20(16)26-21/h5-8,10,12,17H,4,9,11H2,1-3H3,(H,25,27)(H,23,24,26).
What are the key properties of 5-ethoxy-N-[1-(1H-imidazo[4,5-b]pyridin-2-yl)-3-methylsulfanylpropyl]-3-methyl-1-benzofuran-2-carboxamide?
5-ethoxy-N-[1-(1H-imidazo[4,5-b]pyridin-2-yl)-3-methylsulfanylpropyl]-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 424.53 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-N-[1-(1H-imidazo[4,5-b]pyridin-2-yl)-3-methylsulfanylpropyl]-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 54584753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).