6-[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]hexanoic acid

C25H25BrN2O4S3 — CID 18865694

About 6-[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]hexanoic acid

6-[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]hexanoic acid (PubChem CID 18865694) has the molecular formula C25H25BrN2O4S3 and a molecular weight of 593.59 g/mol. Its IUPAC name is 6-[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]hexanoic acid.

Molecular Properties

• Compound Name: 6-[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]hexanoic acid
• PubChem CID: 18865694
• Molecular Formula: C25H25BrN2O4S3
• Molecular Weight: 593.59 g/mol
• Exact Mass: 592.02
• IUPAC Name: 6-[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]hexanoic acid
• SMILES: O=C(O)CCCCCN1C(=O)C2C3CC(C2C1=O)C1C(c2cccc(Br)c2)c2sc(=S)[nH]c2SC31
• InChI: InChI=1S/C25H25BrN2O4S3/c26-12-6-4-5-11(9-12)16-17-13-10-14(20(17)34-22-21(16)35-25(33)27-22)19-18(13)23(31)28(24(19)32)8-3-1-2-7-15(29)30/h4-6,9,13-14,16-20H,1-3,7-8,10H2,(H,27,33)(H,29,30)
• InChIKey: QVMIKKZCGNPCBC-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 90.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.59
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[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]hexanoic acid?

The IUPAC name of 6-[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]hexanoic acid (CID 18865694) is 6-[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]hexanoic acid.

What is the SMILES notation for 6-[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]hexanoic acid?

The canonical SMILES for 6-[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]hexanoic acid is O=C(O)CCCCCN1C(=O)C2C3CC(C2C1=O)C1C(c2cccc(Br)c2)c2sc(=S)[nH]c2SC31.

What is the InChIKey of 6-[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]hexanoic acid?

The InChIKey is QVMIKKZCGNPCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN2O4S3/c26-12-6-4-5-11(9-12)16-17-13-10-14(20(17)34-22-21(16)35-25(33)27-22)19-18(13)23(31)28(24(19)32)8-3-1-2-7-15(29)30/h4-6,9,13-14,16-20H,1-3,7-8,10H2,(H,27,33)(H,29,30).

What are the key properties of 6-[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]hexanoic acid?

6-[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]hexanoic acid has a molecular weight of 593.59 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[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]hexanoic acid is sourced from PubChem (CID 18865694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).