11-(5-isocyanothiophen-2-yl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-imidazo[4,5-a]acridin-10-one

C21H18N4OS — CID 140930907

About 11-(5-isocyanothiophen-2-yl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-imidazo[4,5-a]acridin-10-one

11-(5-isocyanothiophen-2-yl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-imidazo[4,5-a]acridin-10-one (PubChem CID 140930907) has the molecular formula C21H18N4OS and a molecular weight of 374.47 g/mol. Its IUPAC name is 11-(5-isocyanothiophen-2-yl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-imidazo[4,5-a]acridin-10-one.

Molecular Properties

• Compound Name: 11-(5-isocyanothiophen-2-yl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-imidazo[4,5-a]acridin-10-one
• PubChem CID: 140930907
• Molecular Formula: C21H18N4OS
• Molecular Weight: 374.47 g/mol
• Exact Mass: 374.12
• IUPAC Name: 11-(5-isocyanothiophen-2-yl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-imidazo[4,5-a]acridin-10-one
• SMILES: [C-]#[N+]c1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccc4[nH]cnc4c32)s1
• InChI: InChI=1S/C21H18N4OS/c1-21(2)8-13-17(14(26)9-21)19(15-6-7-16(22-3)27-15)18-11(25-13)4-5-12-20(18)24-10-23-12/h4-7,10,19,25H,8-9H2,1-2H3,(H,23,24)
• InChIKey: VOAHQAGQWUJSCI-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 62.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	374.47
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-(5-isocyanothiophen-2-yl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-imidazo[4,5-a]acridin-10-one?

The IUPAC name of 11-(5-isocyanothiophen-2-yl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-imidazo[4,5-a]acridin-10-one (CID 140930907) is 11-(5-isocyanothiophen-2-yl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-imidazo[4,5-a]acridin-10-one.

What is the SMILES notation for 11-(5-isocyanothiophen-2-yl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-imidazo[4,5-a]acridin-10-one?

The canonical SMILES for 11-(5-isocyanothiophen-2-yl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-imidazo[4,5-a]acridin-10-one is [C-]#[N+]c1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccc4[nH]cnc4c32)s1.

What is the InChIKey of 11-(5-isocyanothiophen-2-yl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-imidazo[4,5-a]acridin-10-one?

The InChIKey is VOAHQAGQWUJSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4OS/c1-21(2)8-13-17(14(26)9-21)19(15-6-7-16(22-3)27-15)18-11(25-13)4-5-12-20(18)24-10-23-12/h4-7,10,19,25H,8-9H2,1-2H3,(H,23,24).

What are the key properties of 11-(5-isocyanothiophen-2-yl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-imidazo[4,5-a]acridin-10-one?

11-(5-isocyanothiophen-2-yl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-imidazo[4,5-a]acridin-10-one has a molecular weight of 374.47 g/mol, XLogP of 5.38, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(5-isocyanothiophen-2-yl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-imidazo[4,5-a]acridin-10-one is sourced from PubChem (CID 140930907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).