(5S)-14-[(2,4-dichlorophenyl)methyl]-5-ethyl-5-methyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one

C22H19Cl2N3O2S — CID 39335495

About (5S)-14-[(2,4-dichlorophenyl)methyl]-5-ethyl-5-methyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one

(5S)-14-[(2,4-dichlorophenyl)methyl]-5-ethyl-5-methyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one (PubChem CID 39335495) has the molecular formula C22H19Cl2N3O2S and a molecular weight of 460.39 g/mol. Its IUPAC name is (5S)-14-[(2,4-dichlorophenyl)methyl]-5-ethyl-5-methyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one.

Molecular Properties

• Compound Name: (5S)-14-[(2,4-dichlorophenyl)methyl]-5-ethyl-5-methyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
• PubChem CID: 39335495
• Molecular Formula: C22H19Cl2N3O2S
• Molecular Weight: 460.39 g/mol
• Exact Mass: 459.06
• IUPAC Name: (5S)-14-[(2,4-dichlorophenyl)methyl]-5-ethyl-5-methyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
• SMILES: CC[C@@]1(C)Cc2nc3sc4c(=O)n(Cc5ccc(Cl)cc5Cl)cnc4c3cc2CO1
• InChI: InChI=1S/C22H19Cl2N3O2S/c1-3-22(2)8-17-13(10-29-22)6-15-18-19(30-20(15)26-17)21(28)27(11-25-18)9-12-4-5-14(23)7-16(12)24/h4-7,11H,3,8-10H2,1-2H3/t22-/m0/s1
• InChIKey: CZLDZLJYGWPDMJ-QFIPXVFZSA-N
• XLogP: 5.60
• TPSA: 57.01 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.39
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5S)-14-[(2,4-dichlorophenyl)methyl]-5-ethyl-5-methyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one?

The IUPAC name of (5S)-14-[(2,4-dichlorophenyl)methyl]-5-ethyl-5-methyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one (CID 39335495) is (5S)-14-[(2,4-dichlorophenyl)methyl]-5-ethyl-5-methyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one.

What is the SMILES notation for (5S)-14-[(2,4-dichlorophenyl)methyl]-5-ethyl-5-methyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one?

The canonical SMILES for (5S)-14-[(2,4-dichlorophenyl)methyl]-5-ethyl-5-methyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one is CC[C@@]1(C)Cc2nc3sc4c(=O)n(Cc5ccc(Cl)cc5Cl)cnc4c3cc2CO1.

What is the InChIKey of (5S)-14-[(2,4-dichlorophenyl)methyl]-5-ethyl-5-methyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one?

The InChIKey is CZLDZLJYGWPDMJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H19Cl2N3O2S/c1-3-22(2)8-17-13(10-29-22)6-15-18-19(30-20(15)26-17)21(28)27(11-25-18)9-12-4-5-14(23)7-16(12)24/h4-7,11H,3,8-10H2,1-2H3/t22-/m0/s1.

What are the key properties of (5S)-14-[(2,4-dichlorophenyl)methyl]-5-ethyl-5-methyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one?

(5S)-14-[(2,4-dichlorophenyl)methyl]-5-ethyl-5-methyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one has a molecular weight of 460.39 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-14-[(2,4-dichlorophenyl)methyl]-5-ethyl-5-methyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one is sourced from PubChem (CID 39335495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).