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

C33H29N3O5S3 — CID 18859746

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

N-(4-methoxyphenyl)-2-[14-(4-methylphenyl)-6,13,15-trioxo-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetamide (PubChem CID 18859746) has the molecular formula C33H29N3O5S3 and a molecular weight of 643.81 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[14-(4-methylphenyl)-6,13,15-trioxo-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-methoxyphenyl)-2-[14-(4-methylphenyl)-6,13,15-trioxo-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetamide
• PubChem CID: 18859746
• Molecular Formula: C33H29N3O5S3
• Molecular Weight: 643.81 g/mol
• Exact Mass: 643.13
• IUPAC Name: N-(4-methoxyphenyl)-2-[14-(4-methylphenyl)-6,13,15-trioxo-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetamide
• SMILES: COc1ccc(NC(=O)Cn2c3c(sc2=O)C(c2cccs2)C2C4CC(C2S3)C2C(=O)N(c3ccc(C)cc3)C(=O)C42)cc1
• InChI: InChI=1S/C33H29N3O5S3/c1-16-5-9-18(10-6-16)36-30(38)25-20-14-21(26(25)31(36)39)28-24(20)27(22-4-3-13-42-22)29-32(43-28)35(33(40)44-29)15-23(37)34-17-7-11-19(41-2)12-8-17/h3-13,20-21,24-28H,14-15H2,1-2H3,(H,34,37)
• InChIKey: VHDPZVNDHSOWOE-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 97.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.81
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-methoxyphenyl)-2-[14-(4-methylphenyl)-6,13,15-trioxo-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetamide?

The IUPAC name of N-(4-methoxyphenyl)-2-[14-(4-methylphenyl)-6,13,15-trioxo-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetamide (CID 18859746) is N-(4-methoxyphenyl)-2-[14-(4-methylphenyl)-6,13,15-trioxo-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetamide.

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

The canonical SMILES for N-(4-methoxyphenyl)-2-[14-(4-methylphenyl)-6,13,15-trioxo-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetamide is COc1ccc(NC(=O)Cn2c3c(sc2=O)C(c2cccs2)C2C4CC(C2S3)C2C(=O)N(c3ccc(C)cc3)C(=O)C42)cc1.

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

The InChIKey is VHDPZVNDHSOWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O5S3/c1-16-5-9-18(10-6-16)36-30(38)25-20-14-21(26(25)31(36)39)28-24(20)27(22-4-3-13-42-22)29-32(43-28)35(33(40)44-29)15-23(37)34-17-7-11-19(41-2)12-8-17/h3-13,20-21,24-28H,14-15H2,1-2H3,(H,34,37).

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

N-(4-methoxyphenyl)-2-[14-(4-methylphenyl)-6,13,15-trioxo-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetamide has a molecular weight of 643.81 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methoxyphenyl)-2-[14-(4-methylphenyl)-6,13,15-trioxo-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetamide is sourced from PubChem (CID 18859746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).