N-(2-amino-2-oxoethyl)-2-hydroxy-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide

C21H16N2O5S — CID 127027614

IUPACN-(2-amino-2-oxoethyl)-2-hydroxy-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide
SMILESNC(=O)CNC(=O)c1ccc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)cc1O
InChIInChI=1S/C21H16N2O5S/c22-19(25)9-23-20(26)15-4-2-12(8-16(15)24)18-6-5-17(29-18)11-1-3-14-13(7-11)10-28-21(14)27/h1-8,24H,9-10H2,(H2,22,25)(H,23,26)
InChIKeyXJVMTQBWQRVXIS-UHFFFAOYSA-N
MW408.44 g/mol
LogP2.67
Rot. Bonds5

About N-(2-amino-2-oxoethyl)-2-hydroxy-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide

N-(2-amino-2-oxoethyl)-2-hydroxy-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide (PubChem CID 127027614) has the molecular formula C21H16N2O5S and a molecular weight of 408.44 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-2-hydroxy-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-2-hydroxy-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide
PubChem CID127027614
Molecular FormulaC21H16N2O5S
Molecular Weight408.44 g/mol
Exact Mass408.08
IUPAC NameN-(2-amino-2-oxoethyl)-2-hydroxy-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide
SMILESNC(=O)CNC(=O)c1ccc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)cc1O
InChIInChI=1S/C21H16N2O5S/c22-19(25)9-23-20(26)15-4-2-12(8-16(15)24)18-6-5-17(29-18)11-1-3-14-13(7-11)10-28-21(14)27/h1-8,24H,9-10H2,(H2,22,25)(H,23,26)
InChIKeyXJVMTQBWQRVXIS-UHFFFAOYSA-N
XLogP2.67
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-2-hydroxy-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-2-hydroxy-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide (CID 127027614) is N-(2-amino-2-oxoethyl)-2-hydroxy-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-2-hydroxy-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-2-hydroxy-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide is NC(=O)CNC(=O)c1ccc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)cc1O.
What is the InChIKey of N-(2-amino-2-oxoethyl)-2-hydroxy-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide?
The InChIKey is XJVMTQBWQRVXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O5S/c22-19(25)9-23-20(26)15-4-2-12(8-16(15)24)18-6-5-17(29-18)11-1-3-14-13(7-11)10-28-21(14)27/h1-8,24H,9-10H2,(H2,22,25)(H,23,26).
What are the key properties of N-(2-amino-2-oxoethyl)-2-hydroxy-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide?
N-(2-amino-2-oxoethyl)-2-hydroxy-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide has a molecular weight of 408.44 g/mol, XLogP of 2.67, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-2-hydroxy-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide is sourced from PubChem (CID 127027614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).