propan-2-yl 2-[(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate

C26H25N3O3S2 — CID 23888876

About propan-2-yl 2-[(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate

propan-2-yl 2-[(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate (PubChem CID 23888876) has the molecular formula C26H25N3O3S2 and a molecular weight of 491.64 g/mol. Its IUPAC name is propan-2-yl 2-[(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
• PubChem CID: 23888876
• Molecular Formula: C26H25N3O3S2
• Molecular Weight: 491.64 g/mol
• Exact Mass: 491.13
• IUPAC Name: propan-2-yl 2-[(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
• SMILES: Cc1ccc(-c2csc(NC(=O)c3sc4nc5c(cc4c3N)CCC5)c2C(=O)OC(C)C)cc1
• InChI: InChI=1S/C26H25N3O3S2/c1-13(2)32-26(31)20-18(15-9-7-14(3)8-10-15)12-33-25(20)29-23(30)22-21(27)17-11-16-5-4-6-19(16)28-24(17)34-22/h7-13H,4-6,27H2,1-3H3,(H,29,30)
• InChIKey: VYGIZNFPVSKKQX-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 94.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.64
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate?

The IUPAC name of propan-2-yl 2-[(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate (CID 23888876) is propan-2-yl 2-[(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate.

What is the SMILES notation for propan-2-yl 2-[(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate?

The canonical SMILES for propan-2-yl 2-[(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate is Cc1ccc(-c2csc(NC(=O)c3sc4nc5c(cc4c3N)CCC5)c2C(=O)OC(C)C)cc1.

What is the InChIKey of propan-2-yl 2-[(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate?

The InChIKey is VYGIZNFPVSKKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3S2/c1-13(2)32-26(31)20-18(15-9-7-14(3)8-10-15)12-33-25(20)29-23(30)22-21(27)17-11-16-5-4-6-19(16)28-24(17)34-22/h7-13H,4-6,27H2,1-3H3,(H,29,30).

What are the key properties of propan-2-yl 2-[(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate?

propan-2-yl 2-[(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 491.64 g/mol, XLogP of 6.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 23888876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).