2-[4-chloro-2-[(1R,9S,11S)-14-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(3-methylphenyl)acetamide

C34H27Cl2N3O5S2 — CID 43850736

About 2-[4-chloro-2-[(1R,9S,11S)-14-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(3-methylphenyl)acetamide

2-[4-chloro-2-[(1R,9S,11S)-14-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(3-methylphenyl)acetamide (PubChem CID 43850736) has the molecular formula C34H27Cl2N3O5S2 and a molecular weight of 692.65 g/mol. Its IUPAC name is 2-[4-chloro-2-[(1R,9S,11S)-14-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-chloro-2-[(1R,9S,11S)-14-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(3-methylphenyl)acetamide
• PubChem CID: 43850736
• Molecular Formula: C34H27Cl2N3O5S2
• Molecular Weight: 692.65 g/mol
• Exact Mass: 691.08
• IUPAC Name: 2-[4-chloro-2-[(1R,9S,11S)-14-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(3-methylphenyl)acetamide
• SMILES: Cc1cccc(NC(=O)COc2ccc(Cl)cc2[C@H]2c3sc(=O)[nH]c3SC3C2[C@H]2C[C@@H]3C3C(=O)N(c4ccc(Cl)cc4)C(=O)C32)c1
• InChI: InChI=1S/C34H27Cl2N3O5S2/c1-15-3-2-4-18(11-15)37-24(40)14-44-23-10-7-17(36)12-20(23)25-26-21-13-22(29(26)45-31-30(25)46-34(43)38-31)28-27(21)32(41)39(33(28)42)19-8-5-16(35)6-9-19/h2-12,21-22,25-29H,13-14H2,1H3,(H,37,40)(H,38,43)/t21-,22-,25-,26?,27?,28?,29?/m1/s1
• InChIKey: QWBQBCNUYZMRQS-RKYYBZCTSA-N
• XLogP: 6.75
• TPSA: 108.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.65
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
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 2-[4-chloro-2-[(1R,9S,11S)-14-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(3-methylphenyl)acetamide?

The IUPAC name of 2-[4-chloro-2-[(1R,9S,11S)-14-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(3-methylphenyl)acetamide (CID 43850736) is 2-[4-chloro-2-[(1R,9S,11S)-14-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(3-methylphenyl)acetamide.

What is the SMILES notation for 2-[4-chloro-2-[(1R,9S,11S)-14-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(3-methylphenyl)acetamide?

The canonical SMILES for 2-[4-chloro-2-[(1R,9S,11S)-14-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)COc2ccc(Cl)cc2[C@H]2c3sc(=O)[nH]c3SC3C2[C@H]2C[C@@H]3C3C(=O)N(c4ccc(Cl)cc4)C(=O)C32)c1.

What is the InChIKey of 2-[4-chloro-2-[(1R,9S,11S)-14-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(3-methylphenyl)acetamide?

The InChIKey is QWBQBCNUYZMRQS-RKYYBZCTSA-N. The full InChI is InChI=1S/C34H27Cl2N3O5S2/c1-15-3-2-4-18(11-15)37-24(40)14-44-23-10-7-17(36)12-20(23)25-26-21-13-22(29(26)45-31-30(25)46-34(43)38-31)28-27(21)32(41)39(33(28)42)19-8-5-16(35)6-9-19/h2-12,21-22,25-29H,13-14H2,1H3,(H,37,40)(H,38,43)/t21-,22-,25-,26?,27?,28?,29?/m1/s1.

What are the key properties of 2-[4-chloro-2-[(1R,9S,11S)-14-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(3-methylphenyl)acetamide?

2-[4-chloro-2-[(1R,9S,11S)-14-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(3-methylphenyl)acetamide has a molecular weight of 692.65 g/mol, XLogP of 6.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-2-[(1R,9S,11S)-14-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 43850736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).