N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylsulfanylethyl]-5-ethoxy-3-methyl-1-benzofuran-2-carboxamide

C22H23N3O3S — CID 54580796

IUPACN-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylsulfanylethyl]-5-ethoxy-3-methyl-1-benzofuran-2-carboxamide
SMILESCCOc1ccc2oc(C(=O)N[C@H](CSC)c3nc4ccccc4[nH]3)c(C)c2c1
InChIInChI=1S/C22H23N3O3S/c1-4-27-14-9-10-19-15(11-14)13(2)20(28-19)22(26)25-18(12-29-3)21-23-16-7-5-6-8-17(16)24-21/h5-11,18H,4,12H2,1-3H3,(H,23,24)(H,25,26)/t18-/m1/s1
InChIKeyHPIAEZYZZHLOTA-GOSISDBHSA-N
MW409.51 g/mol
LogP4.85
Rot. Bonds7

About N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylsulfanylethyl]-5-ethoxy-3-methyl-1-benzofuran-2-carboxamide

N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylsulfanylethyl]-5-ethoxy-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 54580796) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylsulfanylethyl]-5-ethoxy-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylsulfanylethyl]-5-ethoxy-3-methyl-1-benzofuran-2-carboxamide
PubChem CID54580796
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC NameN-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylsulfanylethyl]-5-ethoxy-3-methyl-1-benzofuran-2-carboxamide
SMILESCCOc1ccc2oc(C(=O)N[C@H](CSC)c3nc4ccccc4[nH]3)c(C)c2c1
InChIInChI=1S/C22H23N3O3S/c1-4-27-14-9-10-19-15(11-14)13(2)20(28-19)22(26)25-18(12-29-3)21-23-16-7-5-6-8-17(16)24-21/h5-11,18H,4,12H2,1-3H3,(H,23,24)(H,25,26)/t18-/m1/s1
InChIKeyHPIAEZYZZHLOTA-GOSISDBHSA-N
XLogP4.85
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylsulfanylethyl]-5-ethoxy-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylsulfanylethyl]-5-ethoxy-3-methyl-1-benzofuran-2-carboxamide (CID 54580796) is N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylsulfanylethyl]-5-ethoxy-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylsulfanylethyl]-5-ethoxy-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylsulfanylethyl]-5-ethoxy-3-methyl-1-benzofuran-2-carboxamide is CCOc1ccc2oc(C(=O)N[C@H](CSC)c3nc4ccccc4[nH]3)c(C)c2c1.
What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylsulfanylethyl]-5-ethoxy-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is HPIAEZYZZHLOTA-GOSISDBHSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-4-27-14-9-10-19-15(11-14)13(2)20(28-19)22(26)25-18(12-29-3)21-23-16-7-5-6-8-17(16)24-21/h5-11,18H,4,12H2,1-3H3,(H,23,24)(H,25,26)/t18-/m1/s1.
What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylsulfanylethyl]-5-ethoxy-3-methyl-1-benzofuran-2-carboxamide?
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylsulfanylethyl]-5-ethoxy-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 409.51 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylsulfanylethyl]-5-ethoxy-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 54580796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).