ethyl 4-[9-(3-bromophenyl)-13,15-dioxo-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate

C28H23BrN2O4S3 — CID 18865885

About ethyl 4-[9-(3-bromophenyl)-13,15-dioxo-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate

ethyl 4-[9-(3-bromophenyl)-13,15-dioxo-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate (PubChem CID 18865885) has the molecular formula C28H23BrN2O4S3 and a molecular weight of 627.61 g/mol. Its IUPAC name is ethyl 4-[9-(3-bromophenyl)-13,15-dioxo-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[9-(3-bromophenyl)-13,15-dioxo-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate
• PubChem CID: 18865885
• Molecular Formula: C28H23BrN2O4S3
• Molecular Weight: 627.61 g/mol
• Exact Mass: 626.00
• IUPAC Name: ethyl 4-[9-(3-bromophenyl)-13,15-dioxo-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2C(=O)C3C4CC(C3C2=O)C2C(c3cccc(Br)c3)c3sc(=S)[nH]c3SC42)cc1
• InChI: InChI=1S/C28H23BrN2O4S3/c1-2-35-27(34)12-6-8-15(9-7-12)31-25(32)20-16-11-17(21(20)26(31)33)22-19(16)18(13-4-3-5-14(29)10-13)23-24(37-22)30-28(36)38-23/h3-10,16-22H,2,11H2,1H3,(H,30,36)
• InChIKey: BXGRBHFGIJPIEQ-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 79.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.61
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[9-(3-bromophenyl)-13,15-dioxo-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate?

The IUPAC name of ethyl 4-[9-(3-bromophenyl)-13,15-dioxo-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate (CID 18865885) is ethyl 4-[9-(3-bromophenyl)-13,15-dioxo-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate.

What is the SMILES notation for ethyl 4-[9-(3-bromophenyl)-13,15-dioxo-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate?

The canonical SMILES for ethyl 4-[9-(3-bromophenyl)-13,15-dioxo-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C3C4CC(C3C2=O)C2C(c3cccc(Br)c3)c3sc(=S)[nH]c3SC42)cc1.

What is the InChIKey of ethyl 4-[9-(3-bromophenyl)-13,15-dioxo-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate?

The InChIKey is BXGRBHFGIJPIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrN2O4S3/c1-2-35-27(34)12-6-8-15(9-7-12)31-25(32)20-16-11-17(21(20)26(31)33)22-19(16)18(13-4-3-5-14(29)10-13)23-24(37-22)30-28(36)38-23/h3-10,16-22H,2,11H2,1H3,(H,30,36).

What are the key properties of ethyl 4-[9-(3-bromophenyl)-13,15-dioxo-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate?

ethyl 4-[9-(3-bromophenyl)-13,15-dioxo-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate has a molecular weight of 627.61 g/mol, XLogP of 6.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[9-(3-bromophenyl)-13,15-dioxo-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate is sourced from PubChem (CID 18865885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).