(9S)-14-(4-chlorophenyl)-9-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

C31H28ClN3O6S2 — CID 78581304

About (9S)-14-(4-chlorophenyl)-9-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

(9S)-14-(4-chlorophenyl)-9-[3-(2-morpholin-4-yl-2-oxoethoxy)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 78581304) has the molecular formula C31H28ClN3O6S2 and a molecular weight of 638.17 g/mol. Its IUPAC name is (9S)-14-(4-chlorophenyl)-9-[3-(2-morpholin-4-yl-2-oxoethoxy)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: (9S)-14-(4-chlorophenyl)-9-[3-(2-morpholin-4-yl-2-oxoethoxy)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: 78581304
• Molecular Formula: C31H28ClN3O6S2
• Molecular Weight: 638.17 g/mol
• Exact Mass: 637.11
• IUPAC Name: (9S)-14-(4-chlorophenyl)-9-[3-(2-morpholin-4-yl-2-oxoethoxy)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=C(COc1cccc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(c6ccc(Cl)cc6)C(=O)C45)C23)c1)N1CCOCC1
• InChI: InChI=1S/C31H28ClN3O6S2/c32-16-4-6-17(7-5-16)35-29(37)24-19-13-20(25(24)30(35)38)26-23(19)22(27-28(42-26)33-31(39)43-27)15-2-1-3-18(12-15)41-14-21(36)34-8-10-40-11-9-34/h1-7,12,19-20,22-26H,8-11,13-14H2,(H,33,39)
• InChIKey: XVCSRHCKDHJLHD-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 109.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.17
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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)-14-(4-chlorophenyl)-9-[3-(2-morpholin-4-yl-2-oxoethoxy)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 (9S)-14-(4-chlorophenyl)-9-[3-(2-morpholin-4-yl-2-oxoethoxy)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 78581304) is (9S)-14-(4-chlorophenyl)-9-[3-(2-morpholin-4-yl-2-oxoethoxy)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 (9S)-14-(4-chlorophenyl)-9-[3-(2-morpholin-4-yl-2-oxoethoxy)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 (9S)-14-(4-chlorophenyl)-9-[3-(2-morpholin-4-yl-2-oxoethoxy)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=C(COc1cccc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(c6ccc(Cl)cc6)C(=O)C45)C23)c1)N1CCOCC1.

What is the InChIKey of (9S)-14-(4-chlorophenyl)-9-[3-(2-morpholin-4-yl-2-oxoethoxy)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 XVCSRHCKDHJLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN3O6S2/c32-16-4-6-17(7-5-16)35-29(37)24-19-13-20(25(24)30(35)38)26-23(19)22(27-28(42-26)33-31(39)43-27)15-2-1-3-18(12-15)41-14-21(36)34-8-10-40-11-9-34/h1-7,12,19-20,22-26H,8-11,13-14H2,(H,33,39).

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

(9S)-14-(4-chlorophenyl)-9-[3-(2-morpholin-4-yl-2-oxoethoxy)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 638.17 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-14-(4-chlorophenyl)-9-[3-(2-morpholin-4-yl-2-oxoethoxy)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 78581304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).