12-bromo-5-(4-chlorophenyl)-13-[[(2S)-2-hydroxypropyl]amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;ethane

C20H20BrClN4O2S — CID 143431636

About 12-bromo-5-(4-chlorophenyl)-13-[[(2S)-2-hydroxypropyl]amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;ethane

12-bromo-5-(4-chlorophenyl)-13-[[(2S)-2-hydroxypropyl]amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;ethane (PubChem CID 143431636) has the molecular formula C20H20BrClN4O2S and a molecular weight of 495.83 g/mol. Its IUPAC name is 12-bromo-5-(4-chlorophenyl)-13-[[(2S)-2-hydroxypropyl]amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;ethane.

Molecular Properties

• Compound Name: 12-bromo-5-(4-chlorophenyl)-13-[[(2S)-2-hydroxypropyl]amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;ethane
• PubChem CID: 143431636
• Molecular Formula: C20H20BrClN4O2S
• Molecular Weight: 495.83 g/mol
• Exact Mass: 494.02
• IUPAC Name: 12-bromo-5-(4-chlorophenyl)-13-[[(2S)-2-hydroxypropyl]amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;ethane
• SMILES: CC.C[C@H](O)CNc1c(Br)cnc2sc3c(=O)n(-c4ccc(Cl)cc4)cnc3c12
• InChI: InChI=1S/C18H14BrClN4O2S.C2H6/c1-9(25)6-21-14-12(19)7-22-17-13(14)15-16(27-17)18(26)24(8-23-15)11-4-2-10(20)3-5-11;1-2/h2-5,7-9,25H,6H2,1H3,(H,21,22);1-2H3/t9-;/m0./s1
• InChIKey: QGQRATAPNSJDFA-FVGYRXGTSA-N
• XLogP: 5.23
• TPSA: 80.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.83
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 12-bromo-5-(4-chlorophenyl)-13-[[(2S)-2-hydroxypropyl]amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;ethane?

The IUPAC name of 12-bromo-5-(4-chlorophenyl)-13-[[(2S)-2-hydroxypropyl]amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;ethane (CID 143431636) is 12-bromo-5-(4-chlorophenyl)-13-[[(2S)-2-hydroxypropyl]amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;ethane.

What is the SMILES notation for 12-bromo-5-(4-chlorophenyl)-13-[[(2S)-2-hydroxypropyl]amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;ethane?

The canonical SMILES for 12-bromo-5-(4-chlorophenyl)-13-[[(2S)-2-hydroxypropyl]amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;ethane is CC.C[C@H](O)CNc1c(Br)cnc2sc3c(=O)n(-c4ccc(Cl)cc4)cnc3c12.

What is the InChIKey of 12-bromo-5-(4-chlorophenyl)-13-[[(2S)-2-hydroxypropyl]amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;ethane?

The InChIKey is QGQRATAPNSJDFA-FVGYRXGTSA-N. The full InChI is InChI=1S/C18H14BrClN4O2S.C2H6/c1-9(25)6-21-14-12(19)7-22-17-13(14)15-16(27-17)18(26)24(8-23-15)11-4-2-10(20)3-5-11;1-2/h2-5,7-9,25H,6H2,1H3,(H,21,22);1-2H3/t9-;/m0./s1.

What are the key properties of 12-bromo-5-(4-chlorophenyl)-13-[[(2S)-2-hydroxypropyl]amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;ethane?

12-bromo-5-(4-chlorophenyl)-13-[[(2S)-2-hydroxypropyl]amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;ethane has a molecular weight of 495.83 g/mol, XLogP of 5.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 12-bromo-5-(4-chlorophenyl)-13-[[(2S)-2-hydroxypropyl]amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;ethane is sourced from PubChem (CID 143431636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).