N-(2-hydroxyethyl)-3-[2-[(6-oxo-1-propan-2-yl-3-pyridinyl)methyl]-1-benzothiophen-7-yl]benzamide

C26H26N2O3S — CID 59193765

IUPACN-(2-hydroxyethyl)-3-[2-[(6-oxo-1-propan-2-yl-3-pyridinyl)methyl]-1-benzothiophen-7-yl]benzamide
SMILESCC(C)n1cc(Cc2cc3cccc(-c4cccc(C(=O)NCCO)c4)c3s2)ccc1=O
InChIInChI=1S/C26H26N2O3S/c1-17(2)28-16-18(9-10-24(28)30)13-22-15-20-6-4-8-23(25(20)32-22)19-5-3-7-21(14-19)26(31)27-11-12-29/h3-10,14-17,29H,11-13H2,1-2H3,(H,27,31)
InChIKeyKVRKNICCVRNAQU-UHFFFAOYSA-N
MW446.57 g/mol
LogP4.62
Rot. Bonds7

About N-(2-hydroxyethyl)-3-[2-[(6-oxo-1-propan-2-yl-3-pyridinyl)methyl]-1-benzothiophen-7-yl]benzamide

N-(2-hydroxyethyl)-3-[2-[(6-oxo-1-propan-2-yl-3-pyridinyl)methyl]-1-benzothiophen-7-yl]benzamide (PubChem CID 59193765) has the molecular formula C26H26N2O3S and a molecular weight of 446.57 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-3-[2-[(6-oxo-1-propan-2-yl-3-pyridinyl)methyl]-1-benzothiophen-7-yl]benzamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-3-[2-[(6-oxo-1-propan-2-yl-3-pyridinyl)methyl]-1-benzothiophen-7-yl]benzamide
PubChem CID59193765
Molecular FormulaC26H26N2O3S
Molecular Weight446.57 g/mol
Exact Mass446.17
IUPAC NameN-(2-hydroxyethyl)-3-[2-[(6-oxo-1-propan-2-yl-3-pyridinyl)methyl]-1-benzothiophen-7-yl]benzamide
SMILESCC(C)n1cc(Cc2cc3cccc(-c4cccc(C(=O)NCCO)c4)c3s2)ccc1=O
InChIInChI=1S/C26H26N2O3S/c1-17(2)28-16-18(9-10-24(28)30)13-22-15-20-6-4-8-23(25(20)32-22)19-5-3-7-21(14-19)26(31)27-11-12-29/h3-10,14-17,29H,11-13H2,1-2H3,(H,27,31)
InChIKeyKVRKNICCVRNAQU-UHFFFAOYSA-N
XLogP4.62
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-3-[2-[(6-oxo-1-propan-2-yl-3-pyridinyl)methyl]-1-benzothiophen-7-yl]benzamide?
The IUPAC name of N-(2-hydroxyethyl)-3-[2-[(6-oxo-1-propan-2-yl-3-pyridinyl)methyl]-1-benzothiophen-7-yl]benzamide (CID 59193765) is N-(2-hydroxyethyl)-3-[2-[(6-oxo-1-propan-2-yl-3-pyridinyl)methyl]-1-benzothiophen-7-yl]benzamide.
What is the SMILES notation for N-(2-hydroxyethyl)-3-[2-[(6-oxo-1-propan-2-yl-3-pyridinyl)methyl]-1-benzothiophen-7-yl]benzamide?
The canonical SMILES for N-(2-hydroxyethyl)-3-[2-[(6-oxo-1-propan-2-yl-3-pyridinyl)methyl]-1-benzothiophen-7-yl]benzamide is CC(C)n1cc(Cc2cc3cccc(-c4cccc(C(=O)NCCO)c4)c3s2)ccc1=O.
What is the InChIKey of N-(2-hydroxyethyl)-3-[2-[(6-oxo-1-propan-2-yl-3-pyridinyl)methyl]-1-benzothiophen-7-yl]benzamide?
The InChIKey is KVRKNICCVRNAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3S/c1-17(2)28-16-18(9-10-24(28)30)13-22-15-20-6-4-8-23(25(20)32-22)19-5-3-7-21(14-19)26(31)27-11-12-29/h3-10,14-17,29H,11-13H2,1-2H3,(H,27,31).
What are the key properties of N-(2-hydroxyethyl)-3-[2-[(6-oxo-1-propan-2-yl-3-pyridinyl)methyl]-1-benzothiophen-7-yl]benzamide?
N-(2-hydroxyethyl)-3-[2-[(6-oxo-1-propan-2-yl-3-pyridinyl)methyl]-1-benzothiophen-7-yl]benzamide has a molecular weight of 446.57 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-3-[2-[(6-oxo-1-propan-2-yl-3-pyridinyl)methyl]-1-benzothiophen-7-yl]benzamide is sourced from PubChem (CID 59193765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).