N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide

C16H13N3O5S — CID 9462592

About N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide

N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide (PubChem CID 9462592) has the molecular formula C16H13N3O5S and a molecular weight of 359.36 g/mol. Its IUPAC name is N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
• PubChem CID: 9462592
• Molecular Formula: C16H13N3O5S
• Molecular Weight: 359.36 g/mol
• Exact Mass: 359.06
• IUPAC Name: N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
• SMILES: O=C(N/N=C\c1cc2c(cc1[N+](=O)[O-])OCO2)c1cc2c(s1)CCC2
• InChI: InChI=1S/C16H13N3O5S/c20-16(15-5-9-2-1-3-14(9)25-15)18-17-7-10-4-12-13(24-8-23-12)6-11(10)19(21)22/h4-7H,1-3,8H2,(H,18,20)/b17-7-
• InChIKey: XFNWQGSIICXYJZ-IDUWFGFVSA-N
• XLogP: 2.64
• TPSA: 103.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.36
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?

The IUPAC name of N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide (CID 9462592) is N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide.

What is the SMILES notation for N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?

The canonical SMILES for N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide is O=C(N/N=C\c1cc2c(cc1[N+](=O)[O-])OCO2)c1cc2c(s1)CCC2.

What is the InChIKey of N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?

The InChIKey is XFNWQGSIICXYJZ-IDUWFGFVSA-N. The full InChI is InChI=1S/C16H13N3O5S/c20-16(15-5-9-2-1-3-14(9)25-15)18-17-7-10-4-12-13(24-8-23-12)6-11(10)19(21)22/h4-7H,1-3,8H2,(H,18,20)/b17-7-.

What are the key properties of N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?

N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide has a molecular weight of 359.36 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide is sourced from PubChem (CID 9462592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).