N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide

C25H20N2O4S — CID 154226371

IUPACN-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide
SMILESO=C(CN1C(=O)c2ccccc2C1=O)Nc1sc2c(c1C(=O)c1ccccc1)CCCC2
InChIInChI=1S/C25H20N2O4S/c28-20(14-27-24(30)16-10-4-5-11-17(16)25(27)31)26-23-21(18-12-6-7-13-19(18)32-23)22(29)15-8-2-1-3-9-15/h1-5,8-11H,6-7,12-14H2,(H,26,28)
InChIKeyFTTOJSCYIHZOFH-UHFFFAOYSA-N
MW444.51 g/mol
LogP4.09
Rot. Bonds5

About N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide

N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 154226371) has the molecular formula C25H20N2O4S and a molecular weight of 444.51 g/mol. Its IUPAC name is N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide
PubChem CID154226371
Molecular FormulaC25H20N2O4S
Molecular Weight444.51 g/mol
Exact Mass444.11
IUPAC NameN-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide
SMILESO=C(CN1C(=O)c2ccccc2C1=O)Nc1sc2c(c1C(=O)c1ccccc1)CCCC2
InChIInChI=1S/C25H20N2O4S/c28-20(14-27-24(30)16-10-4-5-11-17(16)25(27)31)26-23-21(18-12-6-7-13-19(18)32-23)22(29)15-8-2-1-3-9-15/h1-5,8-11H,6-7,12-14H2,(H,26,28)
InChIKeyFTTOJSCYIHZOFH-UHFFFAOYSA-N
XLogP4.09
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide?
The IUPAC name of N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide (CID 154226371) is N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide?
The canonical SMILES for N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide is O=C(CN1C(=O)c2ccccc2C1=O)Nc1sc2c(c1C(=O)c1ccccc1)CCCC2.
What is the InChIKey of N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide?
The InChIKey is FTTOJSCYIHZOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O4S/c28-20(14-27-24(30)16-10-4-5-11-17(16)25(27)31)26-23-21(18-12-6-7-13-19(18)32-23)22(29)15-8-2-1-3-9-15/h1-5,8-11H,6-7,12-14H2,(H,26,28).
What are the key properties of N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide?
N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 444.51 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 154226371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).