(9S)-9-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]-14-(4-methoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

C34H29ClN2O5S2 — CID 78578959

About (9S)-9-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]-14-(4-methoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

(9S)-9-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]-14-(4-methoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (PubChem CID 78578959) has the molecular formula C34H29ClN2O5S2 and a molecular weight of 645.20 g/mol. Its IUPAC name is (9S)-9-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]-14-(4-methoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.

Molecular Properties

• Compound Name: (9S)-9-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]-14-(4-methoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
• PubChem CID: 78578959
• Molecular Formula: C34H29ClN2O5S2
• Molecular Weight: 645.20 g/mol
• Exact Mass: 644.12
• IUPAC Name: (9S)-9-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]-14-(4-methoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
• SMILES: COc1ccc(N2C(=O)C3C4CC(C3C2=O)C2C(c3cc(Cl)ccc3OCc3ccc(C)cc3)c3sc(=O)[nH]c3SC42)cc1
• InChI: InChI=1S/C34H29ClN2O5S2/c1-16-3-5-17(6-4-16)15-42-24-12-7-18(35)13-21(24)25-26-22-14-23(29(26)43-31-30(25)44-34(40)36-31)28-27(22)32(38)37(33(28)39)19-8-10-20(41-2)11-9-19/h3-13,22-23,25-29H,14-15H2,1-2H3,(H,36,40)
• InChIKey: BFGMUYKYXOOLTQ-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 88.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.20
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9S)-9-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]-14-(4-methoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The IUPAC name of (9S)-9-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]-14-(4-methoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 78578959) is (9S)-9-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]-14-(4-methoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.

What is the SMILES notation for (9S)-9-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]-14-(4-methoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The canonical SMILES for (9S)-9-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]-14-(4-methoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is COc1ccc(N2C(=O)C3C4CC(C3C2=O)C2C(c3cc(Cl)ccc3OCc3ccc(C)cc3)c3sc(=O)[nH]c3SC42)cc1.

What is the InChIKey of (9S)-9-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]-14-(4-methoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The InChIKey is BFGMUYKYXOOLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29ClN2O5S2/c1-16-3-5-17(6-4-16)15-42-24-12-7-18(35)13-21(24)25-26-22-14-23(29(26)43-31-30(25)44-34(40)36-31)28-27(22)32(38)37(33(28)39)19-8-10-20(41-2)11-9-19/h3-13,22-23,25-29H,14-15H2,1-2H3,(H,36,40).

What are the key properties of (9S)-9-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]-14-(4-methoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

(9S)-9-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]-14-(4-methoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione has a molecular weight of 645.20 g/mol, XLogP of 6.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-9-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]-14-(4-methoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is sourced from PubChem (CID 78578959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).