9-(4-methoxyphenyl)-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

C20H17NO4S3 — CID 18865727

About 9-(4-methoxyphenyl)-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-methoxyphenyl)-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 18865727) has the molecular formula C20H17NO4S3 and a molecular weight of 431.56 g/mol. Its IUPAC name is 9-(4-methoxyphenyl)-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-methoxyphenyl)-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: 18865727
• Molecular Formula: C20H17NO4S3
• Molecular Weight: 431.56 g/mol
• Exact Mass: 431.03
• IUPAC Name: 9-(4-methoxyphenyl)-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: COc1ccc(C2c3sc(=S)[nH]c3SC3C4CC(C5C(=O)OC(=O)C45)C23)cc1
• InChI: InChI=1S/C20H17NO4S3/c1-24-8-4-2-7(3-5-8)11-12-9-6-10(14-13(9)18(22)25-19(14)23)15(12)27-17-16(11)28-20(26)21-17/h2-5,9-15H,6H2,1H3,(H,21,26)
• InChIKey: OHFNXAJMGZKVIS-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 68.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.56
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-methoxyphenyl)-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-methoxyphenyl)-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 18865727) is 9-(4-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-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 COc1ccc(C2c3sc(=S)[nH]c3SC3C4CC(C5C(=O)OC(=O)C45)C23)cc1.

What is the InChIKey of 9-(4-methoxyphenyl)-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 OHFNXAJMGZKVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4S3/c1-24-8-4-2-7(3-5-8)11-12-9-6-10(14-13(9)18(22)25-19(14)23)15(12)27-17-16(11)28-20(26)21-17/h2-5,9-15H,6H2,1H3,(H,21,26).

What are the key properties of 9-(4-methoxyphenyl)-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-methoxyphenyl)-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 431.56 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-methoxyphenyl)-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 18865727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).