3-[5-(10-methoxy-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl)furan-2-yl]propyl 4-methylbenzenesulfonate

C23H21N3O5S2 — CID 59282938

IUPAC3-[5-(10-methoxy-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl)furan-2-yl]propyl 4-methylbenzenesulfonate
SMILESCOc1ccc2c(n1)sc1nc(-c3ccc(CCCOS(=O)(=O)c4ccc(C)cc4)o3)cn12
InChIInChI=1S/C23H21N3O5S2/c1-15-5-8-17(9-6-15)33(27,28)30-13-3-4-16-7-11-20(31-16)18-14-26-19-10-12-21(29-2)25-22(19)32-23(26)24-18/h5-12,14H,3-4,13H2,1-2H3
InChIKeyCOJKBLBKAJRLTI-UHFFFAOYSA-N
MW483.57 g/mol
LogP4.86
Rot. Bonds8

About 3-[5-(10-methoxy-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl)furan-2-yl]propyl 4-methylbenzenesulfonate

3-[5-(10-methoxy-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl)furan-2-yl]propyl 4-methylbenzenesulfonate (PubChem CID 59282938) has the molecular formula C23H21N3O5S2 and a molecular weight of 483.57 g/mol. Its IUPAC name is 3-[5-(10-methoxy-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl)furan-2-yl]propyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-[5-(10-methoxy-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl)furan-2-yl]propyl 4-methylbenzenesulfonate
PubChem CID59282938
Molecular FormulaC23H21N3O5S2
Molecular Weight483.57 g/mol
Exact Mass483.09
IUPAC Name3-[5-(10-methoxy-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl)furan-2-yl]propyl 4-methylbenzenesulfonate
SMILESCOc1ccc2c(n1)sc1nc(-c3ccc(CCCOS(=O)(=O)c4ccc(C)cc4)o3)cn12
InChIInChI=1S/C23H21N3O5S2/c1-15-5-8-17(9-6-15)33(27,28)30-13-3-4-16-7-11-20(31-16)18-14-26-19-10-12-21(29-2)25-22(19)32-23(26)24-18/h5-12,14H,3-4,13H2,1-2H3
InChIKeyCOJKBLBKAJRLTI-UHFFFAOYSA-N
XLogP4.86
TPSA95.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 3-[5-(10-methoxy-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl)furan-2-yl]propyl 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(10-methoxy-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl)furan-2-yl]propyl 4-methylbenzenesulfonate?
The IUPAC name of 3-[5-(10-methoxy-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl)furan-2-yl]propyl 4-methylbenzenesulfonate (CID 59282938) is 3-[5-(10-methoxy-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl)furan-2-yl]propyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-[5-(10-methoxy-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl)furan-2-yl]propyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-[5-(10-methoxy-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl)furan-2-yl]propyl 4-methylbenzenesulfonate is COc1ccc2c(n1)sc1nc(-c3ccc(CCCOS(=O)(=O)c4ccc(C)cc4)o3)cn12.
What is the InChIKey of 3-[5-(10-methoxy-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl)furan-2-yl]propyl 4-methylbenzenesulfonate?
The InChIKey is COJKBLBKAJRLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5S2/c1-15-5-8-17(9-6-15)33(27,28)30-13-3-4-16-7-11-20(31-16)18-14-26-19-10-12-21(29-2)25-22(19)32-23(26)24-18/h5-12,14H,3-4,13H2,1-2H3.
What are the key properties of 3-[5-(10-methoxy-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl)furan-2-yl]propyl 4-methylbenzenesulfonate?
3-[5-(10-methoxy-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl)furan-2-yl]propyl 4-methylbenzenesulfonate has a molecular weight of 483.57 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(10-methoxy-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl)furan-2-yl]propyl 4-methylbenzenesulfonate is sourced from PubChem (CID 59282938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).