12-ethyl-7-hydroxy-22-(2-propylphenyl)-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one

C32H44N2O3S — CID 145026253

About 12-ethyl-7-hydroxy-22-(2-propylphenyl)-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one

12-ethyl-7-hydroxy-22-(2-propylphenyl)-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one (PubChem CID 145026253) has the molecular formula C32H44N2O3S and a molecular weight of 536.78 g/mol. Its IUPAC name is 12-ethyl-7-hydroxy-22-(2-propylphenyl)-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one.

Molecular Properties

• Compound Name: 12-ethyl-7-hydroxy-22-(2-propylphenyl)-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one
• PubChem CID: 145026253
• Molecular Formula: C32H44N2O3S
• Molecular Weight: 536.78 g/mol
• Exact Mass: 536.31
• IUPAC Name: 12-ethyl-7-hydroxy-22-(2-propylphenyl)-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one
• SMILES: CCCc1ccccc1C1COc2ccc3cc2N(C1)CC1CCC1C(O)CCCCC(CC)SNC3=O
• InChI: InChI=1S/C32H44N2O3S/c1-3-9-22-10-5-7-12-27(22)25-20-34-19-24-14-16-28(24)30(35)13-8-6-11-26(4-2)38-33-32(36)23-15-17-31(37-21-25)29(34)18-23/h5,7,10,12,15,17-18,24-26,28,30,35H,3-4,6,8-9,11,13-14,16,19-21H2,1-2H3,(H,33,36)
• InChIKey: IVFXAZFGPWGCJQ-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.78
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-ethyl-7-hydroxy-22-(2-propylphenyl)-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one?

The IUPAC name of 12-ethyl-7-hydroxy-22-(2-propylphenyl)-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one (CID 145026253) is 12-ethyl-7-hydroxy-22-(2-propylphenyl)-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one.

What is the SMILES notation for 12-ethyl-7-hydroxy-22-(2-propylphenyl)-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one?

The canonical SMILES for 12-ethyl-7-hydroxy-22-(2-propylphenyl)-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one is CCCc1ccccc1C1COc2ccc3cc2N(C1)CC1CCC1C(O)CCCCC(CC)SNC3=O.

What is the InChIKey of 12-ethyl-7-hydroxy-22-(2-propylphenyl)-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one?

The InChIKey is IVFXAZFGPWGCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O3S/c1-3-9-22-10-5-7-12-27(22)25-20-34-19-24-14-16-28(24)30(35)13-8-6-11-26(4-2)38-33-32(36)23-15-17-31(37-21-25)29(34)18-23/h5,7,10,12,15,17-18,24-26,28,30,35H,3-4,6,8-9,11,13-14,16,19-21H2,1-2H3,(H,33,36).

What are the key properties of 12-ethyl-7-hydroxy-22-(2-propylphenyl)-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one?

12-ethyl-7-hydroxy-22-(2-propylphenyl)-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one has a molecular weight of 536.78 g/mol, XLogP of 6.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-ethyl-7-hydroxy-22-(2-propylphenyl)-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one is sourced from PubChem (CID 145026253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).