6-[7-[(2-chlorocyclohexyl)amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one;4-morpholin-4-yl-6-[7-[(2-morpholin-4-ylcyclohexyl)amino]thianthren-1-yl]-1H-pyridin-2-one

C58H64ClN7O5S4 — CID 158260107

About 6-[7-[(2-chlorocyclohexyl)amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one;4-morpholin-4-yl-6-[7-[(2-morpholin-4-ylcyclohexyl)amino]thianthren-1-yl]-1H-pyridin-2-one

6-[7-[(2-chlorocyclohexyl)amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one;4-morpholin-4-yl-6-[7-[(2-morpholin-4-ylcyclohexyl)amino]thianthren-1-yl]-1H-pyridin-2-one (PubChem CID 158260107) has the molecular formula C58H64ClN7O5S4 and a molecular weight of 1102.91 g/mol. Its IUPAC name is 6-[7-[(2-chlorocyclohexyl)amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one;4-morpholin-4-yl-6-[7-[(2-morpholin-4-ylcyclohexyl)amino]thianthren-1-yl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 6-[7-[(2-chlorocyclohexyl)amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one;4-morpholin-4-yl-6-[7-[(2-morpholin-4-ylcyclohexyl)amino]thianthren-1-yl]-1H-pyridin-2-one
• PubChem CID: 158260107
• Molecular Formula: C58H64ClN7O5S4
• Molecular Weight: 1102.91 g/mol
• Exact Mass: 1101.35
• IUPAC Name: 6-[7-[(2-chlorocyclohexyl)amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one;4-morpholin-4-yl-6-[7-[(2-morpholin-4-ylcyclohexyl)amino]thianthren-1-yl]-1H-pyridin-2-one
• SMILES: O=c1cc(N2CCOCC2)cc(-c2cccc3c2Sc2ccc(NC4CCCCC4Cl)cc2S3)[nH]1.O=c1cc(N2CCOCC2)cc(-c2cccc3c2Sc2ccc(NC4CCCCC4N4CCOCC4)cc2S3)[nH]1
• InChI: InChI=1S/C31H36N4O3S2.C27H28ClN3O2S2/c36-30-20-22(34-10-14-37-15-11-34)19-25(33-30)23-4-3-7-28-31(23)40-27-9-8-21(18-29(27)39-28)32-24-5-1-2-6-26(24)35-12-16-38-17-13-35;28-20-5-1-2-6-21(20)29-17-8-9-23-25(14-17)34-24-7-3-4-19(27(24)35-23)22-15-18(16-26(32)30-22)31-10-12-33-13-11-31/h3-4,7-9,18-20,24,26,32H,1-2,5-6,10-17H2,(H,33,36);3-4,7-9,14-16,20-21,29H,1-2,5-6,10-13H2,(H,30,32)
• InChIKey: GHTUNDFEXDLEBV-UHFFFAOYSA-N
• XLogP: 12.01
• TPSA: 127.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1102.91
LogP ≤ 5	12.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[7-[(2-chlorocyclohexyl)amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one;4-morpholin-4-yl-6-[7-[(2-morpholin-4-ylcyclohexyl)amino]thianthren-1-yl]-1H-pyridin-2-one?

The IUPAC name of 6-[7-[(2-chlorocyclohexyl)amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one;4-morpholin-4-yl-6-[7-[(2-morpholin-4-ylcyclohexyl)amino]thianthren-1-yl]-1H-pyridin-2-one (CID 158260107) is 6-[7-[(2-chlorocyclohexyl)amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one;4-morpholin-4-yl-6-[7-[(2-morpholin-4-ylcyclohexyl)amino]thianthren-1-yl]-1H-pyridin-2-one.

What is the SMILES notation for 6-[7-[(2-chlorocyclohexyl)amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one;4-morpholin-4-yl-6-[7-[(2-morpholin-4-ylcyclohexyl)amino]thianthren-1-yl]-1H-pyridin-2-one?

The canonical SMILES for 6-[7-[(2-chlorocyclohexyl)amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one;4-morpholin-4-yl-6-[7-[(2-morpholin-4-ylcyclohexyl)amino]thianthren-1-yl]-1H-pyridin-2-one is O=c1cc(N2CCOCC2)cc(-c2cccc3c2Sc2ccc(NC4CCCCC4Cl)cc2S3)[nH]1.O=c1cc(N2CCOCC2)cc(-c2cccc3c2Sc2ccc(NC4CCCCC4N4CCOCC4)cc2S3)[nH]1.

What is the InChIKey of 6-[7-[(2-chlorocyclohexyl)amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one;4-morpholin-4-yl-6-[7-[(2-morpholin-4-ylcyclohexyl)amino]thianthren-1-yl]-1H-pyridin-2-one?

The InChIKey is GHTUNDFEXDLEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O3S2.C27H28ClN3O2S2/c36-30-20-22(34-10-14-37-15-11-34)19-25(33-30)23-4-3-7-28-31(23)40-27-9-8-21(18-29(27)39-28)32-24-5-1-2-6-26(24)35-12-16-38-17-13-35;28-20-5-1-2-6-21(20)29-17-8-9-23-25(14-17)34-24-7-3-4-19(27(24)35-23)22-15-18(16-26(32)30-22)31-10-12-33-13-11-31/h3-4,7-9,18-20,24,26,32H,1-2,5-6,10-17H2,(H,33,36);3-4,7-9,14-16,20-21,29H,1-2,5-6,10-13H2,(H,30,32).

What are the key properties of 6-[7-[(2-chlorocyclohexyl)amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one;4-morpholin-4-yl-6-[7-[(2-morpholin-4-ylcyclohexyl)amino]thianthren-1-yl]-1H-pyridin-2-one?

6-[7-[(2-chlorocyclohexyl)amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one;4-morpholin-4-yl-6-[7-[(2-morpholin-4-ylcyclohexyl)amino]thianthren-1-yl]-1H-pyridin-2-one has a molecular weight of 1102.91 g/mol, XLogP of 12.01, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[7-[(2-chlorocyclohexyl)amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one;4-morpholin-4-yl-6-[7-[(2-morpholin-4-ylcyclohexyl)amino]thianthren-1-yl]-1H-pyridin-2-one is sourced from PubChem (CID 158260107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).