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

C32H24Cl2N2O4S2 — CID 43849338

About (1R,11S)-14-(4-chlorophenyl)-9-[4-[(4-chlorophenyl)methoxy]phenyl]-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)-14-(4-chlorophenyl)-9-[4-[(4-chlorophenyl)methoxy]phenyl]-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 43849338) has the molecular formula C32H24Cl2N2O4S2 and a molecular weight of 635.59 g/mol. Its IUPAC name is (1R,11S)-14-(4-chlorophenyl)-9-[4-[(4-chlorophenyl)methoxy]phenyl]-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)-14-(4-chlorophenyl)-9-[4-[(4-chlorophenyl)methoxy]phenyl]-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: 43849338
• Molecular Formula: C32H24Cl2N2O4S2
• Molecular Weight: 635.59 g/mol
• Exact Mass: 634.06
• IUPAC Name: (1R,11S)-14-(4-chlorophenyl)-9-[4-[(4-chlorophenyl)methoxy]phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
• SMILES: O=C1C2C(C(=O)N1c1ccc(Cl)cc1)[C@@H]1C[C@H]2C2Sc3[nH]c(=O)sc3C(c3ccc(OCc4ccc(Cl)cc4)cc3)C21
• InChI: InChI=1S/C32H24Cl2N2O4S2/c33-17-5-1-15(2-6-17)14-40-20-11-3-16(4-12-20)23-24-21-13-22(27(24)41-29-28(23)42-32(39)35-29)26-25(21)30(37)36(31(26)38)19-9-7-18(34)8-10-19/h1-12,21-27H,13-14H2,(H,35,39)/t21-,22-,23?,24?,25?,26?,27?/m1/s1
• InChIKey: OWMGKXOBDRJZEN-ZFQJWDNMSA-N
• XLogP: 7.00
• TPSA: 79.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.59
LogP ≤ 5	7.00
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)-14-(4-chlorophenyl)-9-[4-[(4-chlorophenyl)methoxy]phenyl]-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)-14-(4-chlorophenyl)-9-[4-[(4-chlorophenyl)methoxy]phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 43849338) is (1R,11S)-14-(4-chlorophenyl)-9-[4-[(4-chlorophenyl)methoxy]phenyl]-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)-14-(4-chlorophenyl)-9-[4-[(4-chlorophenyl)methoxy]phenyl]-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)-14-(4-chlorophenyl)-9-[4-[(4-chlorophenyl)methoxy]phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is O=C1C2C(C(=O)N1c1ccc(Cl)cc1)[C@@H]1C[C@H]2C2Sc3[nH]c(=O)sc3C(c3ccc(OCc4ccc(Cl)cc4)cc3)C21.

What is the InChIKey of (1R,11S)-14-(4-chlorophenyl)-9-[4-[(4-chlorophenyl)methoxy]phenyl]-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 OWMGKXOBDRJZEN-ZFQJWDNMSA-N. The full InChI is InChI=1S/C32H24Cl2N2O4S2/c33-17-5-1-15(2-6-17)14-40-20-11-3-16(4-12-20)23-24-21-13-22(27(24)41-29-28(23)42-32(39)35-29)26-25(21)30(37)36(31(26)38)19-9-7-18(34)8-10-19/h1-12,21-27H,13-14H2,(H,35,39)/t21-,22-,23?,24?,25?,26?,27?/m1/s1.

What are the key properties of (1R,11S)-14-(4-chlorophenyl)-9-[4-[(4-chlorophenyl)methoxy]phenyl]-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)-14-(4-chlorophenyl)-9-[4-[(4-chlorophenyl)methoxy]phenyl]-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 635.59 g/mol, XLogP of 7.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,11S)-14-(4-chlorophenyl)-9-[4-[(4-chlorophenyl)methoxy]phenyl]-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 43849338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).