2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-N-(furan-2-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

C25H23N3O5S — CID 1308906

IUPAC2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-N-(furan-2-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)Nc1sc2c(c1C(=O)NCc1ccco1)CCC2
InChIInChI=1S/C25H23N3O5S/c29-20(11-4-12-28-24(31)16-7-1-2-8-17(16)25(28)32)27-23-21(18-9-3-10-19(18)34-23)22(30)26-14-15-6-5-13-33-15/h1-2,5-8,13H,3-4,9-12,14H2,(H,26,30)(H,27,29)
InChIKeyBTNOGGLWFRDYAX-UHFFFAOYSA-N
MW477.54 g/mol
LogP3.77
Rot. Bonds8

About 2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-N-(furan-2-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-N-(furan-2-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 1308906) has the molecular formula C25H23N3O5S and a molecular weight of 477.54 g/mol. Its IUPAC name is 2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-N-(furan-2-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-N-(furan-2-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
PubChem CID1308906
Molecular FormulaC25H23N3O5S
Molecular Weight477.54 g/mol
Exact Mass477.14
IUPAC Name2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-N-(furan-2-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)Nc1sc2c(c1C(=O)NCc1ccco1)CCC2
InChIInChI=1S/C25H23N3O5S/c29-20(11-4-12-28-24(31)16-7-1-2-8-17(16)25(28)32)27-23-21(18-9-3-10-19(18)34-23)22(30)26-14-15-6-5-13-33-15/h1-2,5-8,13H,3-4,9-12,14H2,(H,26,30)(H,27,29)
InChIKeyBTNOGGLWFRDYAX-UHFFFAOYSA-N
XLogP3.77
TPSA108.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
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-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-N-(furan-2-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-N-(furan-2-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 1308906) is 2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-N-(furan-2-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-N-(furan-2-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-N-(furan-2-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1sc2c(c1C(=O)NCc1ccco1)CCC2.
What is the InChIKey of 2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-N-(furan-2-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The InChIKey is BTNOGGLWFRDYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O5S/c29-20(11-4-12-28-24(31)16-7-1-2-8-17(16)25(28)32)27-23-21(18-9-3-10-19(18)34-23)22(30)26-14-15-6-5-13-33-15/h1-2,5-8,13H,3-4,9-12,14H2,(H,26,30)(H,27,29).
What are the key properties of 2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-N-(furan-2-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-N-(furan-2-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 477.54 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-N-(furan-2-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 1308906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).