methyl 2-[(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carbonyl)amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate

C25H21N3O3S2 — CID 23858349

About methyl 2-[(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carbonyl)amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate

methyl 2-[(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carbonyl)amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate (PubChem CID 23858349) has the molecular formula C25H21N3O3S2 and a molecular weight of 475.60 g/mol. Its IUPAC name is methyl 2-[(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carbonyl)amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carbonyl)amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
• PubChem CID: 23858349
• Molecular Formula: C25H21N3O3S2
• Molecular Weight: 475.60 g/mol
• Exact Mass: 475.10
• IUPAC Name: methyl 2-[(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carbonyl)amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)c2sc3nc4c(cc3c2N)CCC4)sc2c1CCc1ccccc1-2
• InChI: InChI=1S/C25H21N3O3S2/c1-31-25(30)18-15-10-9-12-5-2-3-7-14(12)20(15)32-24(18)28-22(29)21-19(26)16-11-13-6-4-8-17(13)27-23(16)33-21/h2-3,5,7,11H,4,6,8-10,26H2,1H3,(H,28,29)
• InChIKey: YJGMWOIBRVLZGF-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 94.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.60
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carbonyl)amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate?

The IUPAC name of methyl 2-[(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carbonyl)amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate (CID 23858349) is methyl 2-[(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carbonyl)amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate.

What is the SMILES notation for methyl 2-[(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carbonyl)amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate?

The canonical SMILES for methyl 2-[(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carbonyl)amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate is COC(=O)c1c(NC(=O)c2sc3nc4c(cc3c2N)CCC4)sc2c1CCc1ccccc1-2.

What is the InChIKey of methyl 2-[(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carbonyl)amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate?

The InChIKey is YJGMWOIBRVLZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3S2/c1-31-25(30)18-15-10-9-12-5-2-3-7-14(12)20(15)32-24(18)28-22(29)21-19(26)16-11-13-6-4-8-17(13)27-23(16)33-21/h2-3,5,7,11H,4,6,8-10,26H2,1H3,(H,28,29).

What are the key properties of methyl 2-[(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carbonyl)amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate?

methyl 2-[(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carbonyl)amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate has a molecular weight of 475.60 g/mol, XLogP of 5.23, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carbonyl)amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate is sourced from PubChem (CID 23858349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).