(1R,11S)-9-[5-chloro-2-[(3-methylphenyl)methoxy]phenyl]-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

C34H29ClN2O4S2 — CID 43849252

About (1R,11S)-9-[5-chloro-2-[(3-methylphenyl)methoxy]phenyl]-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

(1R,11S)-9-[5-chloro-2-[(3-methylphenyl)methoxy]phenyl]-14-(4-methylphenyl)-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 43849252) has the molecular formula C34H29ClN2O4S2 and a molecular weight of 629.20 g/mol. Its IUPAC name is (1R,11S)-9-[5-chloro-2-[(3-methylphenyl)methoxy]phenyl]-14-(4-methylphenyl)-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: (1R,11S)-9-[5-chloro-2-[(3-methylphenyl)methoxy]phenyl]-14-(4-methylphenyl)-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: 43849252
• Molecular Formula: C34H29ClN2O4S2
• Molecular Weight: 629.20 g/mol
• Exact Mass: 628.13
• IUPAC Name: (1R,11S)-9-[5-chloro-2-[(3-methylphenyl)methoxy]phenyl]-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
• SMILES: Cc1ccc(N2C(=O)C3C(C2=O)[C@@H]2C[C@H]3C3Sc4[nH]c(=O)sc4C(c4cc(Cl)ccc4OCc4cccc(C)c4)C32)cc1
• InChI: InChI=1S/C34H29ClN2O4S2/c1-16-6-9-20(10-7-16)37-32(38)27-22-14-23(28(27)33(37)39)29-26(22)25(30-31(42-29)36-34(40)43-30)21-13-19(35)8-11-24(21)41-15-18-5-3-4-17(2)12-18/h3-13,22-23,25-29H,14-15H2,1-2H3,(H,36,40)/t22-,23-,25?,26?,27?,28?,29?/m1/s1
• InChIKey: KWSYFADCFJCLHZ-OJSUNVOQSA-N
• XLogP: 6.96
• TPSA: 79.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.20
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 (1R,11S)-9-[5-chloro-2-[(3-methylphenyl)methoxy]phenyl]-14-(4-methylphenyl)-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 (1R,11S)-9-[5-chloro-2-[(3-methylphenyl)methoxy]phenyl]-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 43849252) is (1R,11S)-9-[5-chloro-2-[(3-methylphenyl)methoxy]phenyl]-14-(4-methylphenyl)-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 (1R,11S)-9-[5-chloro-2-[(3-methylphenyl)methoxy]phenyl]-14-(4-methylphenyl)-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 (1R,11S)-9-[5-chloro-2-[(3-methylphenyl)methoxy]phenyl]-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is Cc1ccc(N2C(=O)C3C(C2=O)[C@@H]2C[C@H]3C3Sc4[nH]c(=O)sc4C(c4cc(Cl)ccc4OCc4cccc(C)c4)C32)cc1.

What is the InChIKey of (1R,11S)-9-[5-chloro-2-[(3-methylphenyl)methoxy]phenyl]-14-(4-methylphenyl)-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 KWSYFADCFJCLHZ-OJSUNVOQSA-N. The full InChI is InChI=1S/C34H29ClN2O4S2/c1-16-6-9-20(10-7-16)37-32(38)27-22-14-23(28(27)33(37)39)29-26(22)25(30-31(42-29)36-34(40)43-30)21-13-19(35)8-11-24(21)41-15-18-5-3-4-17(2)12-18/h3-13,22-23,25-29H,14-15H2,1-2H3,(H,36,40)/t22-,23-,25?,26?,27?,28?,29?/m1/s1.

What are the key properties of (1R,11S)-9-[5-chloro-2-[(3-methylphenyl)methoxy]phenyl]-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

(1R,11S)-9-[5-chloro-2-[(3-methylphenyl)methoxy]phenyl]-14-(4-methylphenyl)-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 629.20 g/mol, XLogP of 6.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,11S)-9-[5-chloro-2-[(3-methylphenyl)methoxy]phenyl]-14-(4-methylphenyl)-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 43849252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).