2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C25H23N3O5S — CID 2937818

IUPAC2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C(=O)Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H23N3O5S/c1-14(28-24(31)16-8-2-3-9-17(16)25(28)32)21(29)27-23-20(18-10-4-5-11-19(18)34-23)22(30)26-13-15-7-6-12-33-15/h2-3,6-9,12,14H,4-5,10-11,13H2,1H3,(H,26,30)(H,27,29)
InChIKeyCEXOUSIZEMHHKJ-UHFFFAOYSA-N
MW477.54 g/mol
LogP3.77
Rot. Bonds6

About 2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 2937818) has the molecular formula C25H23N3O5S and a molecular weight of 477.54 g/mol. Its IUPAC name is 2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID2937818
Molecular FormulaC25H23N3O5S
Molecular Weight477.54 g/mol
Exact Mass477.14
IUPAC Name2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C(=O)Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H23N3O5S/c1-14(28-24(31)16-8-2-3-9-17(16)25(28)32)21(29)27-23-20(18-10-4-5-11-19(18)34-23)22(30)26-13-15-7-6-12-33-15/h2-3,6-9,12,14H,4-5,10-11,13H2,1H3,(H,26,30)(H,27,29)
InChIKeyCEXOUSIZEMHHKJ-UHFFFAOYSA-N
XLogP3.77
TPSA108.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 2937818) is 2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C(=O)Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is CEXOUSIZEMHHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O5S/c1-14(28-24(31)16-8-2-3-9-17(16)25(28)32)21(29)27-23-20(18-10-4-5-11-19(18)34-23)22(30)26-13-15-7-6-12-33-15/h2-3,6-9,12,14H,4-5,10-11,13H2,1H3,(H,26,30)(H,27,29).
What are the key properties of 2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 477.54 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 2937818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).