11,12-dimethyl-4-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C20H15N5O4S — CID 17021495

About 11,12-dimethyl-4-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

11,12-dimethyl-4-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 17021495) has the molecular formula C20H15N5O4S and a molecular weight of 421.44 g/mol. Its IUPAC name is 11,12-dimethyl-4-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

• Compound Name: 11,12-dimethyl-4-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
• PubChem CID: 17021495
• Molecular Formula: C20H15N5O4S
• Molecular Weight: 421.44 g/mol
• Exact Mass: 421.08
• IUPAC Name: 11,12-dimethyl-4-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
• SMILES: Cc1sc2ncn3nc(-c4ccc(COc5ccc([N+](=O)[O-])cc5)o4)nc3c2c1C
• InChI: InChI=1S/C20H15N5O4S/c1-11-12(2)30-20-17(11)19-22-18(23-24(19)10-21-20)16-8-7-15(29-16)9-28-14-5-3-13(4-6-14)25(26)27/h3-8,10H,9H2,1-2H3
• InChIKey: SNHGBRKKVXFVPU-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 108.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.44
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11,12-dimethyl-4-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?

The IUPAC name of 11,12-dimethyl-4-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 17021495) is 11,12-dimethyl-4-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

What is the SMILES notation for 11,12-dimethyl-4-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?

The canonical SMILES for 11,12-dimethyl-4-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is Cc1sc2ncn3nc(-c4ccc(COc5ccc([N+](=O)[O-])cc5)o4)nc3c2c1C.

What is the InChIKey of 11,12-dimethyl-4-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?

The InChIKey is SNHGBRKKVXFVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O4S/c1-11-12(2)30-20-17(11)19-22-18(23-24(19)10-21-20)16-8-7-15(29-16)9-28-14-5-3-13(4-6-14)25(26)27/h3-8,10H,9H2,1-2H3.

What are the key properties of 11,12-dimethyl-4-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?

11,12-dimethyl-4-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 421.44 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 11,12-dimethyl-4-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 17021495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).