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

C22H18N2O5S — CID 127027615

IUPACN-(3-amino-3-oxopropyl)-2-hydroxy-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide
SMILESNC(=O)CCNC(=O)c1ccc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)cc1O
InChIInChI=1S/C22H18N2O5S/c23-20(26)7-8-24-21(27)16-4-2-13(10-17(16)25)19-6-5-18(30-19)12-1-3-15-14(9-12)11-29-22(15)28/h1-6,9-10,25H,7-8,11H2,(H2,23,26)(H,24,27)
InChIKeyIODUOEDGFDXYHQ-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.06
Rot. Bonds6

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

N-(3-amino-3-oxopropyl)-2-hydroxy-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide (PubChem CID 127027615) has the molecular formula C22H18N2O5S and a molecular weight of 422.46 g/mol. Its IUPAC name is N-(3-amino-3-oxopropyl)-2-hydroxy-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide.

Molecular Properties

Compound NameN-(3-amino-3-oxopropyl)-2-hydroxy-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide
PubChem CID127027615
Molecular FormulaC22H18N2O5S
Molecular Weight422.46 g/mol
Exact Mass422.09
IUPAC NameN-(3-amino-3-oxopropyl)-2-hydroxy-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide
SMILESNC(=O)CCNC(=O)c1ccc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)cc1O
InChIInChI=1S/C22H18N2O5S/c23-20(26)7-8-24-21(27)16-4-2-13(10-17(16)25)19-6-5-18(30-19)12-1-3-15-14(9-12)11-29-22(15)28/h1-6,9-10,25H,7-8,11H2,(H2,23,26)(H,24,27)
InChIKeyIODUOEDGFDXYHQ-UHFFFAOYSA-N
XLogP3.06
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-oxopropyl)-2-hydroxy-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide?
The IUPAC name of N-(3-amino-3-oxopropyl)-2-hydroxy-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide (CID 127027615) is N-(3-amino-3-oxopropyl)-2-hydroxy-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide.
What is the SMILES notation for N-(3-amino-3-oxopropyl)-2-hydroxy-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide?
The canonical SMILES for N-(3-amino-3-oxopropyl)-2-hydroxy-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide is NC(=O)CCNC(=O)c1ccc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)cc1O.
What is the InChIKey of N-(3-amino-3-oxopropyl)-2-hydroxy-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide?
The InChIKey is IODUOEDGFDXYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O5S/c23-20(26)7-8-24-21(27)16-4-2-13(10-17(16)25)19-6-5-18(30-19)12-1-3-15-14(9-12)11-29-22(15)28/h1-6,9-10,25H,7-8,11H2,(H2,23,26)(H,24,27).
What are the key properties of N-(3-amino-3-oxopropyl)-2-hydroxy-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide?
N-(3-amino-3-oxopropyl)-2-hydroxy-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide has a molecular weight of 422.46 g/mol, XLogP of 3.06, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-oxopropyl)-2-hydroxy-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide is sourced from PubChem (CID 127027615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).