2-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

C33H38N4O4S — CID 3351011

About 2-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

2-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 3351011) has the molecular formula C33H38N4O4S and a molecular weight of 586.76 g/mol. Its IUPAC name is 2-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
• PubChem CID: 3351011
• Molecular Formula: C33H38N4O4S
• Molecular Weight: 586.76 g/mol
• Exact Mass: 586.26
• IUPAC Name: 2-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
• SMILES: O=C(CCCCCCCCCCN1C(=O)c2ccccc2C1=O)Nc1sc2c(c1C(=O)NCc1cccnc1)CCC2
• InChI: InChI=1S/C33H38N4O4S/c38-28(36-31-29(26-16-11-17-27(26)42-31)30(39)35-22-23-13-12-19-34-21-23)18-7-5-3-1-2-4-6-10-20-37-32(40)24-14-8-9-15-25(24)33(37)41/h8-9,12-15,19,21H,1-7,10-11,16-18,20,22H2,(H,35,39)(H,36,38)
• InChIKey: JNRHAPAXAUQDIF-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 108.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.76
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?

The IUPAC name of 2-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 3351011) is 2-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

What is the SMILES notation for 2-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?

The canonical SMILES for 2-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is O=C(CCCCCCCCCCN1C(=O)c2ccccc2C1=O)Nc1sc2c(c1C(=O)NCc1cccnc1)CCC2.

What is the InChIKey of 2-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?

The InChIKey is JNRHAPAXAUQDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O4S/c38-28(36-31-29(26-16-11-17-27(26)42-31)30(39)35-22-23-13-12-19-34-21-23)18-7-5-3-1-2-4-6-10-20-37-32(40)24-14-8-9-15-25(24)33(37)41/h8-9,12-15,19,21H,1-7,10-11,16-18,20,22H2,(H,35,39)(H,36,38).

What are the key properties of 2-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?

2-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 586.76 g/mol, XLogP of 6.31, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 3351011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).