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

C23H25ClN2O4S2 — CID 19253778

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

(9S)-9-[5-chloro-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one (PubChem CID 19253778) has the molecular formula C23H25ClN2O4S2 and a molecular weight of 493.05 g/mol. Its IUPAC name is (9S)-9-[5-chloro-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one.

Molecular Properties

• Compound Name: (9S)-9-[5-chloro-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
• PubChem CID: 19253778
• Molecular Formula: C23H25ClN2O4S2
• Molecular Weight: 493.05 g/mol
• Exact Mass: 492.09
• IUPAC Name: (9S)-9-[5-chloro-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
• SMILES: O=C(COc1ccc(Cl)cc1C1c2sc(=O)[nH]c2SC2C3CCC(C3)C12)N1CCOCC1
• InChI: InChI=1S/C23H25ClN2O4S2/c24-14-3-4-16(30-11-17(27)26-5-7-29-8-6-26)15(10-14)19-18-12-1-2-13(9-12)20(18)31-22-21(19)32-23(28)25-22/h3-4,10,12-13,18-20H,1-2,5-9,11H2,(H,25,28)
• InChIKey: YBRJSTBXWOOOIN-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 71.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.05
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
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-[5-chloro-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?

The IUPAC name of (9S)-9-[5-chloro-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one (CID 19253778) is (9S)-9-[5-chloro-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-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-[5-chloro-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?

The canonical SMILES for (9S)-9-[5-chloro-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one is O=C(COc1ccc(Cl)cc1C1c2sc(=O)[nH]c2SC2C3CCC(C3)C12)N1CCOCC1.

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

The InChIKey is YBRJSTBXWOOOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O4S2/c24-14-3-4-16(30-11-17(27)26-5-7-29-8-6-26)15(10-14)19-18-12-1-2-13(9-12)20(18)31-22-21(19)32-23(28)25-22/h3-4,10,12-13,18-20H,1-2,5-9,11H2,(H,25,28).

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

(9S)-9-[5-chloro-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one has a molecular weight of 493.05 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-9-[5-chloro-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one is sourced from PubChem (CID 19253778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).