ethyl (5S)-5-[5-(4-bromophenyl)furan-2-yl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate

C22H20BrN3O4S — CID 40796567

About ethyl (5S)-5-[5-(4-bromophenyl)furan-2-yl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate

ethyl (5S)-5-[5-(4-bromophenyl)furan-2-yl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (PubChem CID 40796567) has the molecular formula C22H20BrN3O4S and a molecular weight of 502.39 g/mol. Its IUPAC name is ethyl (5S)-5-[5-(4-bromophenyl)furan-2-yl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-5-[5-(4-bromophenyl)furan-2-yl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
• PubChem CID: 40796567
• Molecular Formula: C22H20BrN3O4S
• Molecular Weight: 502.39 g/mol
• Exact Mass: 501.04
• IUPAC Name: ethyl (5S)-5-[5-(4-bromophenyl)furan-2-yl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
• SMILES: CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@H](c2ccc(-c4ccc(Br)cc4)o2)N3)C1
• InChI: InChI=1S/C22H20BrN3O4S/c1-2-29-22(28)26-10-9-14-17(11-26)31-21-18(14)20(27)24-19(25-21)16-8-7-15(30-16)12-3-5-13(23)6-4-12/h3-8,19,25H,2,9-11H2,1H3,(H,24,27)/t19-/m0/s1
• InChIKey: SHQMOTRUUZFSPY-IBGZPJMESA-N
• XLogP: 5.14
• TPSA: 83.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.39
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-[5-(4-bromophenyl)furan-2-yl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?

The IUPAC name of ethyl (5S)-5-[5-(4-bromophenyl)furan-2-yl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (CID 40796567) is ethyl (5S)-5-[5-(4-bromophenyl)furan-2-yl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate.

What is the SMILES notation for ethyl (5S)-5-[5-(4-bromophenyl)furan-2-yl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?

The canonical SMILES for ethyl (5S)-5-[5-(4-bromophenyl)furan-2-yl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate is CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@H](c2ccc(-c4ccc(Br)cc4)o2)N3)C1.

What is the InChIKey of ethyl (5S)-5-[5-(4-bromophenyl)furan-2-yl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?

The InChIKey is SHQMOTRUUZFSPY-IBGZPJMESA-N. The full InChI is InChI=1S/C22H20BrN3O4S/c1-2-29-22(28)26-10-9-14-17(11-26)31-21-18(14)20(27)24-19(25-21)16-8-7-15(30-16)12-3-5-13(23)6-4-12/h3-8,19,25H,2,9-11H2,1H3,(H,24,27)/t19-/m0/s1.

What are the key properties of ethyl (5S)-5-[5-(4-bromophenyl)furan-2-yl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?

ethyl (5S)-5-[5-(4-bromophenyl)furan-2-yl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate has a molecular weight of 502.39 g/mol, XLogP of 5.14, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-5-[5-(4-bromophenyl)furan-2-yl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate is sourced from PubChem (CID 40796567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).