1-[3-[4-(6-chloro-16-azatricyclo[9.5.0.03,8]hexadeca-1(11),3(8),4,6,13,15-hexaen-2-ylidene)piperidin-1-yl]-3-oxopropyl]pyrrole-2,5-dione;methanethiol

C28H30ClN3O3S — CID 142048346

About 1-[3-[4-(6-chloro-16-azatricyclo[9.5.0.03,8]hexadeca-1(11),3(8),4,6,13,15-hexaen-2-ylidene)piperidin-1-yl]-3-oxopropyl]pyrrole-2,5-dione;methanethiol

1-[3-[4-(6-chloro-16-azatricyclo[9.5.0.03,8]hexadeca-1(11),3(8),4,6,13,15-hexaen-2-ylidene)piperidin-1-yl]-3-oxopropyl]pyrrole-2,5-dione;methanethiol (PubChem CID 142048346) has the molecular formula C28H30ClN3O3S and a molecular weight of 524.09 g/mol. Its IUPAC name is 1-[3-[4-(6-chloro-16-azatricyclo[9.5.0.03,8]hexadeca-1(11),3(8),4,6,13,15-hexaen-2-ylidene)piperidin-1-yl]-3-oxopropyl]pyrrole-2,5-dione;methanethiol.

Molecular Properties

• Compound Name: 1-[3-[4-(6-chloro-16-azatricyclo[9.5.0.03,8]hexadeca-1(11),3(8),4,6,13,15-hexaen-2-ylidene)piperidin-1-yl]-3-oxopropyl]pyrrole-2,5-dione;methanethiol
• PubChem CID: 142048346
• Molecular Formula: C28H30ClN3O3S
• Molecular Weight: 524.09 g/mol
• Exact Mass: 523.17
• IUPAC Name: 1-[3-[4-(6-chloro-16-azatricyclo[9.5.0.03,8]hexadeca-1(11),3(8),4,6,13,15-hexaen-2-ylidene)piperidin-1-yl]-3-oxopropyl]pyrrole-2,5-dione;methanethiol
• SMILES: CS.O=C(CCN1C(=O)C=CC1=O)N1CCC(=C2C3=C(CC=CC=N3)CCc3cc(Cl)ccc32)CC1
• InChI: InChI=1S/C27H26ClN3O3.CH4S/c28-21-6-7-22-20(17-21)5-4-19-3-1-2-13-29-27(19)26(22)18-10-14-30(15-11-18)23(32)12-16-31-24(33)8-9-25(31)34;1-2/h1-2,6-9,13,17H,3-5,10-12,14-16H2;2H,1H3
• InChIKey: ATBPWAZGHLVKIT-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 70.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.09
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(6-chloro-16-azatricyclo[9.5.0.03,8]hexadeca-1(11),3(8),4,6,13,15-hexaen-2-ylidene)piperidin-1-yl]-3-oxopropyl]pyrrole-2,5-dione;methanethiol?

The IUPAC name of 1-[3-[4-(6-chloro-16-azatricyclo[9.5.0.03,8]hexadeca-1(11),3(8),4,6,13,15-hexaen-2-ylidene)piperidin-1-yl]-3-oxopropyl]pyrrole-2,5-dione;methanethiol (CID 142048346) is 1-[3-[4-(6-chloro-16-azatricyclo[9.5.0.03,8]hexadeca-1(11),3(8),4,6,13,15-hexaen-2-ylidene)piperidin-1-yl]-3-oxopropyl]pyrrole-2,5-dione;methanethiol.

What is the SMILES notation for 1-[3-[4-(6-chloro-16-azatricyclo[9.5.0.03,8]hexadeca-1(11),3(8),4,6,13,15-hexaen-2-ylidene)piperidin-1-yl]-3-oxopropyl]pyrrole-2,5-dione;methanethiol?

The canonical SMILES for 1-[3-[4-(6-chloro-16-azatricyclo[9.5.0.03,8]hexadeca-1(11),3(8),4,6,13,15-hexaen-2-ylidene)piperidin-1-yl]-3-oxopropyl]pyrrole-2,5-dione;methanethiol is CS.O=C(CCN1C(=O)C=CC1=O)N1CCC(=C2C3=C(CC=CC=N3)CCc3cc(Cl)ccc32)CC1.

What is the InChIKey of 1-[3-[4-(6-chloro-16-azatricyclo[9.5.0.03,8]hexadeca-1(11),3(8),4,6,13,15-hexaen-2-ylidene)piperidin-1-yl]-3-oxopropyl]pyrrole-2,5-dione;methanethiol?

The InChIKey is ATBPWAZGHLVKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O3.CH4S/c28-21-6-7-22-20(17-21)5-4-19-3-1-2-13-29-27(19)26(22)18-10-14-30(15-11-18)23(32)12-16-31-24(33)8-9-25(31)34;1-2/h1-2,6-9,13,17H,3-5,10-12,14-16H2;2H,1H3.

What are the key properties of 1-[3-[4-(6-chloro-16-azatricyclo[9.5.0.03,8]hexadeca-1(11),3(8),4,6,13,15-hexaen-2-ylidene)piperidin-1-yl]-3-oxopropyl]pyrrole-2,5-dione;methanethiol?

1-[3-[4-(6-chloro-16-azatricyclo[9.5.0.03,8]hexadeca-1(11),3(8),4,6,13,15-hexaen-2-ylidene)piperidin-1-yl]-3-oxopropyl]pyrrole-2,5-dione;methanethiol has a molecular weight of 524.09 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(6-chloro-16-azatricyclo[9.5.0.03,8]hexadeca-1(11),3(8),4,6,13,15-hexaen-2-ylidene)piperidin-1-yl]-3-oxopropyl]pyrrole-2,5-dione;methanethiol is sourced from PubChem (CID 142048346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).