9-(4-tert-butylphenyl)-6-sulfanylidene-14-oxa-3,7-dithia-5-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-13,15-dione

C23H23NO3S3 — CID 18865729

About 9-(4-tert-butylphenyl)-6-sulfanylidene-14-oxa-3,7-dithia-5-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-13,15-dione

9-(4-tert-butylphenyl)-6-sulfanylidene-14-oxa-3,7-dithia-5-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-13,15-dione (PubChem CID 18865729) has the molecular formula C23H23NO3S3 and a molecular weight of 457.64 g/mol. Its IUPAC name is 9-(4-tert-butylphenyl)-6-sulfanylidene-14-oxa-3,7-dithia-5-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-13,15-dione.

Molecular Properties

• Compound Name: 9-(4-tert-butylphenyl)-6-sulfanylidene-14-oxa-3,7-dithia-5-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-13,15-dione
• PubChem CID: 18865729
• Molecular Formula: C23H23NO3S3
• Molecular Weight: 457.64 g/mol
• Exact Mass: 457.08
• IUPAC Name: 9-(4-tert-butylphenyl)-6-sulfanylidene-14-oxa-3,7-dithia-5-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-13,15-dione
• SMILES: CC(C)(C)c1ccc(C2c3sc(=S)[nH]c3SC3C4CC(C5C(=O)OC(=O)C45)C23)cc1
• InChI: InChI=1S/C23H23NO3S3/c1-23(2,3)10-6-4-9(5-7-10)13-14-11-8-12(16-15(11)20(25)27-21(16)26)17(14)29-19-18(13)30-22(28)24-19/h4-7,11-17H,8H2,1-3H3,(H,24,28)
• InChIKey: NEELJKMUQOINLO-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 59.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.64
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butylphenyl)-6-sulfanylidene-14-oxa-3,7-dithia-5-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-13,15-dione?

The IUPAC name of 9-(4-tert-butylphenyl)-6-sulfanylidene-14-oxa-3,7-dithia-5-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-13,15-dione (CID 18865729) is 9-(4-tert-butylphenyl)-6-sulfanylidene-14-oxa-3,7-dithia-5-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-13,15-dione.

What is the SMILES notation for 9-(4-tert-butylphenyl)-6-sulfanylidene-14-oxa-3,7-dithia-5-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-13,15-dione?

The canonical SMILES for 9-(4-tert-butylphenyl)-6-sulfanylidene-14-oxa-3,7-dithia-5-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-13,15-dione is CC(C)(C)c1ccc(C2c3sc(=S)[nH]c3SC3C4CC(C5C(=O)OC(=O)C45)C23)cc1.

What is the InChIKey of 9-(4-tert-butylphenyl)-6-sulfanylidene-14-oxa-3,7-dithia-5-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-13,15-dione?

The InChIKey is NEELJKMUQOINLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3S3/c1-23(2,3)10-6-4-9(5-7-10)13-14-11-8-12(16-15(11)20(25)27-21(16)26)17(14)29-19-18(13)30-22(28)24-19/h4-7,11-17H,8H2,1-3H3,(H,24,28).

What are the key properties of 9-(4-tert-butylphenyl)-6-sulfanylidene-14-oxa-3,7-dithia-5-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-13,15-dione?

9-(4-tert-butylphenyl)-6-sulfanylidene-14-oxa-3,7-dithia-5-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-13,15-dione has a molecular weight of 457.64 g/mol, XLogP of 5.29, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-tert-butylphenyl)-6-sulfanylidene-14-oxa-3,7-dithia-5-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-13,15-dione is sourced from PubChem (CID 18865729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).