(9S)-9-(3-bromophenyl)-5-(2-morpholin-4-yl-2-oxoethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one

C23H25BrN2O3S2 — CID 16636635

About (9S)-9-(3-bromophenyl)-5-(2-morpholin-4-yl-2-oxoethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one

(9S)-9-(3-bromophenyl)-5-(2-morpholin-4-yl-2-oxoethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one (PubChem CID 16636635) has the molecular formula C23H25BrN2O3S2 and a molecular weight of 521.50 g/mol. Its IUPAC name is (9S)-9-(3-bromophenyl)-5-(2-morpholin-4-yl-2-oxoethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one.

Molecular Properties

• Compound Name: (9S)-9-(3-bromophenyl)-5-(2-morpholin-4-yl-2-oxoethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
• PubChem CID: 16636635
• Molecular Formula: C23H25BrN2O3S2
• Molecular Weight: 521.50 g/mol
• Exact Mass: 520.05
• IUPAC Name: (9S)-9-(3-bromophenyl)-5-(2-morpholin-4-yl-2-oxoethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
• SMILES: O=C(Cn1c2c(sc1=O)C(c1cccc(Br)c1)C1C3CCC(C3)C1S2)N1CCOCC1
• InChI: InChI=1S/C23H25BrN2O3S2/c24-16-3-1-2-13(11-16)19-18-14-4-5-15(10-14)20(18)30-22-21(19)31-23(28)26(22)12-17(27)25-6-8-29-9-7-25/h1-3,11,14-15,18-20H,4-10,12H2
• InChIKey: IPCMBXYOHLNPAY-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 51.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.50
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9S)-9-(3-bromophenyl)-5-(2-morpholin-4-yl-2-oxoethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?

The IUPAC name of (9S)-9-(3-bromophenyl)-5-(2-morpholin-4-yl-2-oxoethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one (CID 16636635) is (9S)-9-(3-bromophenyl)-5-(2-morpholin-4-yl-2-oxoethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one.

What is the SMILES notation for (9S)-9-(3-bromophenyl)-5-(2-morpholin-4-yl-2-oxoethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?

The canonical SMILES for (9S)-9-(3-bromophenyl)-5-(2-morpholin-4-yl-2-oxoethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one is O=C(Cn1c2c(sc1=O)C(c1cccc(Br)c1)C1C3CCC(C3)C1S2)N1CCOCC1.

What is the InChIKey of (9S)-9-(3-bromophenyl)-5-(2-morpholin-4-yl-2-oxoethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?

The InChIKey is IPCMBXYOHLNPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN2O3S2/c24-16-3-1-2-13(11-16)19-18-14-4-5-15(10-14)20(18)30-22-21(19)31-23(28)26(22)12-17(27)25-6-8-29-9-7-25/h1-3,11,14-15,18-20H,4-10,12H2.

What are the key properties of (9S)-9-(3-bromophenyl)-5-(2-morpholin-4-yl-2-oxoethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?

(9S)-9-(3-bromophenyl)-5-(2-morpholin-4-yl-2-oxoethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one has a molecular weight of 521.50 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-9-(3-bromophenyl)-5-(2-morpholin-4-yl-2-oxoethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one is sourced from PubChem (CID 16636635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).