19-chloro-3,8-diethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid;N-ethylethanamine

C38H47ClFN5O5S — CID 166746729

About 19-chloro-3,8-diethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid;N-ethylethanamine

19-chloro-3,8-diethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid;N-ethylethanamine (PubChem CID 166746729) has the molecular formula C38H47ClFN5O5S and a molecular weight of 740.34 g/mol. Its IUPAC name is 19-chloro-3,8-diethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid;N-ethylethanamine.

Molecular Properties

• Compound Name: 19-chloro-3,8-diethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid;N-ethylethanamine
• PubChem CID: 166746729
• Molecular Formula: C38H47ClFN5O5S
• Molecular Weight: 740.34 g/mol
• Exact Mass: 739.30
• IUPAC Name: 19-chloro-3,8-diethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid;N-ethylethanamine
• SMILES: CCNCC.CCc1c2c(nn1C)CN(CC)S(=O)(=O)CCCn1c(C(=O)O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(Cl)c-2c31
• InChI: InChI=1S/C34H36ClFN4O5S.C4H11N/c1-4-28-31-27(37-38(28)3)20-39(5-2)46(43,44)18-8-16-40-32-25(14-15-26(35)30(31)32)24(33(40)34(41)42)10-7-17-45-29-11-6-9-21-19-22(36)12-13-23(21)29;1-3-5-4-2/h6,9,11-15,19H,4-5,7-8,10,16-18,20H2,1-3H3,(H,41,42);5H,3-4H2,1-2H3
• InChIKey: SWRDRRPUSNLNGR-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 118.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.34
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 19-chloro-3,8-diethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid;N-ethylethanamine?

The IUPAC name of 19-chloro-3,8-diethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid;N-ethylethanamine (CID 166746729) is 19-chloro-3,8-diethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid;N-ethylethanamine.

What is the SMILES notation for 19-chloro-3,8-diethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid;N-ethylethanamine?

The canonical SMILES for 19-chloro-3,8-diethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid;N-ethylethanamine is CCNCC.CCc1c2c(nn1C)CN(CC)S(=O)(=O)CCCn1c(C(=O)O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(Cl)c-2c31.

What is the InChIKey of 19-chloro-3,8-diethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid;N-ethylethanamine?

The InChIKey is SWRDRRPUSNLNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36ClFN4O5S.C4H11N/c1-4-28-31-27(37-38(28)3)20-39(5-2)46(43,44)18-8-16-40-32-25(14-15-26(35)30(31)32)24(33(40)34(41)42)10-7-17-45-29-11-6-9-21-19-22(36)12-13-23(21)29;1-3-5-4-2/h6,9,11-15,19H,4-5,7-8,10,16-18,20H2,1-3H3,(H,41,42);5H,3-4H2,1-2H3.

What are the key properties of 19-chloro-3,8-diethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid;N-ethylethanamine?

19-chloro-3,8-diethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid;N-ethylethanamine has a molecular weight of 740.34 g/mol, XLogP of 7.43, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 19-chloro-3,8-diethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid;N-ethylethanamine is sourced from PubChem (CID 166746729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).