5-ethoxy-3-methyl-N-[3-methylsulfanyl-1-(7H-purin-8-yl)propyl]-1-benzofuran-2-carboxamide

C21H23N5O3S — CID 54581827

IUPAC5-ethoxy-3-methyl-N-[3-methylsulfanyl-1-(7H-purin-8-yl)propyl]-1-benzofuran-2-carboxamide
SMILESCCOc1ccc2oc(C(=O)NC(CCSC)c3nc4ncncc4[nH]3)c(C)c2c1
InChIInChI=1S/C21H23N5O3S/c1-4-28-13-5-6-17-14(9-13)12(2)18(29-17)21(27)25-15(7-8-30-3)20-24-16-10-22-11-23-19(16)26-20/h5-6,9-11,15H,4,7-8H2,1-3H3,(H,25,27)(H,22,23,24,26)
InChIKeyYRQMVIYITJJIGP-UHFFFAOYSA-N
MW425.51 g/mol
LogP4.03
Rot. Bonds8

About 5-ethoxy-3-methyl-N-[3-methylsulfanyl-1-(7H-purin-8-yl)propyl]-1-benzofuran-2-carboxamide

5-ethoxy-3-methyl-N-[3-methylsulfanyl-1-(7H-purin-8-yl)propyl]-1-benzofuran-2-carboxamide (PubChem CID 54581827) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is 5-ethoxy-3-methyl-N-[3-methylsulfanyl-1-(7H-purin-8-yl)propyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-ethoxy-3-methyl-N-[3-methylsulfanyl-1-(7H-purin-8-yl)propyl]-1-benzofuran-2-carboxamide
PubChem CID54581827
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Name5-ethoxy-3-methyl-N-[3-methylsulfanyl-1-(7H-purin-8-yl)propyl]-1-benzofuran-2-carboxamide
SMILESCCOc1ccc2oc(C(=O)NC(CCSC)c3nc4ncncc4[nH]3)c(C)c2c1
InChIInChI=1S/C21H23N5O3S/c1-4-28-13-5-6-17-14(9-13)12(2)18(29-17)21(27)25-15(7-8-30-3)20-24-16-10-22-11-23-19(16)26-20/h5-6,9-11,15H,4,7-8H2,1-3H3,(H,25,27)(H,22,23,24,26)
InChIKeyYRQMVIYITJJIGP-UHFFFAOYSA-N
XLogP4.03
TPSA105.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-3-methyl-N-[3-methylsulfanyl-1-(7H-purin-8-yl)propyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-ethoxy-3-methyl-N-[3-methylsulfanyl-1-(7H-purin-8-yl)propyl]-1-benzofuran-2-carboxamide (CID 54581827) is 5-ethoxy-3-methyl-N-[3-methylsulfanyl-1-(7H-purin-8-yl)propyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-ethoxy-3-methyl-N-[3-methylsulfanyl-1-(7H-purin-8-yl)propyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-ethoxy-3-methyl-N-[3-methylsulfanyl-1-(7H-purin-8-yl)propyl]-1-benzofuran-2-carboxamide is CCOc1ccc2oc(C(=O)NC(CCSC)c3nc4ncncc4[nH]3)c(C)c2c1.
What is the InChIKey of 5-ethoxy-3-methyl-N-[3-methylsulfanyl-1-(7H-purin-8-yl)propyl]-1-benzofuran-2-carboxamide?
The InChIKey is YRQMVIYITJJIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-4-28-13-5-6-17-14(9-13)12(2)18(29-17)21(27)25-15(7-8-30-3)20-24-16-10-22-11-23-19(16)26-20/h5-6,9-11,15H,4,7-8H2,1-3H3,(H,25,27)(H,22,23,24,26).
What are the key properties of 5-ethoxy-3-methyl-N-[3-methylsulfanyl-1-(7H-purin-8-yl)propyl]-1-benzofuran-2-carboxamide?
5-ethoxy-3-methyl-N-[3-methylsulfanyl-1-(7H-purin-8-yl)propyl]-1-benzofuran-2-carboxamide has a molecular weight of 425.51 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-3-methyl-N-[3-methylsulfanyl-1-(7H-purin-8-yl)propyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 54581827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).