1-(4-bromophenyl)-2-[(13-methyl-7-methylsulfanyl-10-thia-3,4,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethanone

C20H18BrN5OS3 — CID 1417238

About 1-(4-bromophenyl)-2-[(13-methyl-7-methylsulfanyl-10-thia-3,4,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethanone

1-(4-bromophenyl)-2-[(13-methyl-7-methylsulfanyl-10-thia-3,4,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethanone (PubChem CID 1417238) has the molecular formula C20H18BrN5OS3 and a molecular weight of 520.50 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[(13-methyl-7-methylsulfanyl-10-thia-3,4,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(4-bromophenyl)-2-[(13-methyl-7-methylsulfanyl-10-thia-3,4,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethanone
• PubChem CID: 1417238
• Molecular Formula: C20H18BrN5OS3
• Molecular Weight: 520.50 g/mol
• Exact Mass: 518.99
• IUPAC Name: 1-(4-bromophenyl)-2-[(13-methyl-7-methylsulfanyl-10-thia-3,4,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethanone
• SMILES: CSc1nc2sc3c(c2c2nnc(SCC(=O)c4ccc(Br)cc4)n12)CCN(C)C3
• InChI: InChI=1S/C20H18BrN5OS3/c1-25-8-7-13-15(9-25)30-18-16(13)17-23-24-20(26(17)19(22-18)28-2)29-10-14(27)11-3-5-12(21)6-4-11/h3-6H,7-10H2,1-2H3
• InChIKey: UPBULUPOZPQOGP-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 63.39 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.50
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[(13-methyl-7-methylsulfanyl-10-thia-3,4,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethanone?

The IUPAC name of 1-(4-bromophenyl)-2-[(13-methyl-7-methylsulfanyl-10-thia-3,4,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethanone (CID 1417238) is 1-(4-bromophenyl)-2-[(13-methyl-7-methylsulfanyl-10-thia-3,4,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethanone.

What is the SMILES notation for 1-(4-bromophenyl)-2-[(13-methyl-7-methylsulfanyl-10-thia-3,4,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethanone?

The canonical SMILES for 1-(4-bromophenyl)-2-[(13-methyl-7-methylsulfanyl-10-thia-3,4,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethanone is CSc1nc2sc3c(c2c2nnc(SCC(=O)c4ccc(Br)cc4)n12)CCN(C)C3.

What is the InChIKey of 1-(4-bromophenyl)-2-[(13-methyl-7-methylsulfanyl-10-thia-3,4,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethanone?

The InChIKey is UPBULUPOZPQOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN5OS3/c1-25-8-7-13-15(9-25)30-18-16(13)17-23-24-20(26(17)19(22-18)28-2)29-10-14(27)11-3-5-12(21)6-4-11/h3-6H,7-10H2,1-2H3.

What are the key properties of 1-(4-bromophenyl)-2-[(13-methyl-7-methylsulfanyl-10-thia-3,4,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethanone?

1-(4-bromophenyl)-2-[(13-methyl-7-methylsulfanyl-10-thia-3,4,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethanone has a molecular weight of 520.50 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromophenyl)-2-[(13-methyl-7-methylsulfanyl-10-thia-3,4,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethanone is sourced from PubChem (CID 1417238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).