N-(4-chlorophenyl)-2-[9-(3,4-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanamide

C30H28ClN3O6S2 — CID 18861741

About N-(4-chlorophenyl)-2-[9-(3,4-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanamide

N-(4-chlorophenyl)-2-[9-(3,4-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanamide (PubChem CID 18861741) has the molecular formula C30H28ClN3O6S2 and a molecular weight of 626.16 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[9-(3,4-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-[9-(3,4-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanamide
• PubChem CID: 18861741
• Molecular Formula: C30H28ClN3O6S2
• Molecular Weight: 626.16 g/mol
• Exact Mass: 625.11
• IUPAC Name: N-(4-chlorophenyl)-2-[9-(3,4-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanamide
• SMILES: COc1ccc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(C(C)C(=O)Nc6ccc(Cl)cc6)C(=O)C45)C23)cc1OC
• InChI: InChI=1S/C30H28ClN3O6S2/c1-12(26(35)32-15-7-5-14(31)6-8-15)34-28(36)22-16-11-17(23(22)29(34)37)24-21(16)20(25-27(41-24)33-30(38)42-25)13-4-9-18(39-2)19(10-13)40-3/h4-10,12,16-17,20-24H,11H2,1-3H3,(H,32,35)(H,33,38)
• InChIKey: MCQPVCWOCKYAHB-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 117.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.16
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
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 N-(4-chlorophenyl)-2-[9-(3,4-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanamide?

The IUPAC name of N-(4-chlorophenyl)-2-[9-(3,4-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanamide (CID 18861741) is N-(4-chlorophenyl)-2-[9-(3,4-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanamide.

What is the SMILES notation for N-(4-chlorophenyl)-2-[9-(3,4-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanamide?

The canonical SMILES for N-(4-chlorophenyl)-2-[9-(3,4-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanamide is COc1ccc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(C(C)C(=O)Nc6ccc(Cl)cc6)C(=O)C45)C23)cc1OC.

What is the InChIKey of N-(4-chlorophenyl)-2-[9-(3,4-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanamide?

The InChIKey is MCQPVCWOCKYAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN3O6S2/c1-12(26(35)32-15-7-5-14(31)6-8-15)34-28(36)22-16-11-17(23(22)29(34)37)24-21(16)20(25-27(41-24)33-30(38)42-25)13-4-9-18(39-2)19(10-13)40-3/h4-10,12,16-17,20-24H,11H2,1-3H3,(H,32,35)(H,33,38).

What are the key properties of N-(4-chlorophenyl)-2-[9-(3,4-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanamide?

N-(4-chlorophenyl)-2-[9-(3,4-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanamide has a molecular weight of 626.16 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[9-(3,4-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanamide is sourced from PubChem (CID 18861741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).