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

C23H22N2O4S — CID 127025718

IUPACN-[2-(dimethylamino)ethyl]-2-hydroxy-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide
SMILESCN(C)CCNC(=O)c1ccc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)cc1O
InChIInChI=1S/C23H22N2O4S/c1-25(2)10-9-24-22(27)18-6-4-15(12-19(18)26)21-8-7-20(30-21)14-3-5-17-16(11-14)13-29-23(17)28/h3-8,11-12,26H,9-10,13H2,1-2H3,(H,24,27)
InChIKeyQEZAMWWZGPMSCM-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.75
Rot. Bonds6

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

N-[2-(dimethylamino)ethyl]-2-hydroxy-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide (PubChem CID 127025718) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-hydroxy-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-2-hydroxy-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide
PubChem CID127025718
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC NameN-[2-(dimethylamino)ethyl]-2-hydroxy-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide
SMILESCN(C)CCNC(=O)c1ccc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)cc1O
InChIInChI=1S/C23H22N2O4S/c1-25(2)10-9-24-22(27)18-6-4-15(12-19(18)26)21-8-7-20(30-21)14-3-5-17-16(11-14)13-29-23(17)28/h3-8,11-12,26H,9-10,13H2,1-2H3,(H,24,27)
InChIKeyQEZAMWWZGPMSCM-UHFFFAOYSA-N
XLogP3.75
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-hydroxy-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-2-hydroxy-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide (CID 127025718) is N-[2-(dimethylamino)ethyl]-2-hydroxy-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-hydroxy-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-hydroxy-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide is CN(C)CCNC(=O)c1ccc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)cc1O.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-hydroxy-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide?
The InChIKey is QEZAMWWZGPMSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-25(2)10-9-24-22(27)18-6-4-15(12-19(18)26)21-8-7-20(30-21)14-3-5-17-16(11-14)13-29-23(17)28/h3-8,11-12,26H,9-10,13H2,1-2H3,(H,24,27).
What are the key properties of N-[2-(dimethylamino)ethyl]-2-hydroxy-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide?
N-[2-(dimethylamino)ethyl]-2-hydroxy-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide has a molecular weight of 422.51 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-2-hydroxy-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide is sourced from PubChem (CID 127025718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).