7-(furan-2-ylmethyl)-6-imino-13-methyl-5-(4-methylphenyl)sulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one

C24H20N4O4S — CID 2938992

IUPAC7-(furan-2-ylmethyl)-6-imino-13-methyl-5-(4-methylphenyl)sulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
SMILES[H]/N=c1\c(S(=O)(=O)c2ccc(C)cc2)cc2c(=O)n3cc(C)ccc3nc2n1Cc1ccco1
InChIInChI=1S/C24H20N4O4S/c1-15-5-8-18(9-6-15)33(30,31)20-12-19-23(28(22(20)25)14-17-4-3-11-32-17)26-21-10-7-16(2)13-27(21)24(19)29/h3-13,25H,14H2,1-2H3/b25-22+
InChIKeyZIIWXODEMBPKOX-YYDJUVGSSA-N
MW460.52 g/mol
LogP3.22
Rot. Bonds4

About 7-(furan-2-ylmethyl)-6-imino-13-methyl-5-(4-methylphenyl)sulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one

7-(furan-2-ylmethyl)-6-imino-13-methyl-5-(4-methylphenyl)sulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (PubChem CID 2938992) has the molecular formula C24H20N4O4S and a molecular weight of 460.52 g/mol. Its IUPAC name is 7-(furan-2-ylmethyl)-6-imino-13-methyl-5-(4-methylphenyl)sulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one.

Molecular Properties

Compound Name7-(furan-2-ylmethyl)-6-imino-13-methyl-5-(4-methylphenyl)sulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
PubChem CID2938992
Molecular FormulaC24H20N4O4S
Molecular Weight460.52 g/mol
Exact Mass460.12
IUPAC Name7-(furan-2-ylmethyl)-6-imino-13-methyl-5-(4-methylphenyl)sulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
SMILES[H]/N=c1\c(S(=O)(=O)c2ccc(C)cc2)cc2c(=O)n3cc(C)ccc3nc2n1Cc1ccco1
InChIInChI=1S/C24H20N4O4S/c1-15-5-8-18(9-6-15)33(30,31)20-12-19-23(28(22(20)25)14-17-4-3-11-32-17)26-21-10-7-16(2)13-27(21)24(19)29/h3-13,25H,14H2,1-2H3/b25-22+
InChIKeyZIIWXODEMBPKOX-YYDJUVGSSA-N
XLogP3.22
TPSA110.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(furan-2-ylmethyl)-6-imino-13-methyl-5-(4-methylphenyl)sulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The IUPAC name of 7-(furan-2-ylmethyl)-6-imino-13-methyl-5-(4-methylphenyl)sulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (CID 2938992) is 7-(furan-2-ylmethyl)-6-imino-13-methyl-5-(4-methylphenyl)sulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one.
What is the SMILES notation for 7-(furan-2-ylmethyl)-6-imino-13-methyl-5-(4-methylphenyl)sulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The canonical SMILES for 7-(furan-2-ylmethyl)-6-imino-13-methyl-5-(4-methylphenyl)sulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one is [H]/N=c1\c(S(=O)(=O)c2ccc(C)cc2)cc2c(=O)n3cc(C)ccc3nc2n1Cc1ccco1.
What is the InChIKey of 7-(furan-2-ylmethyl)-6-imino-13-methyl-5-(4-methylphenyl)sulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The InChIKey is ZIIWXODEMBPKOX-YYDJUVGSSA-N. The full InChI is InChI=1S/C24H20N4O4S/c1-15-5-8-18(9-6-15)33(30,31)20-12-19-23(28(22(20)25)14-17-4-3-11-32-17)26-21-10-7-16(2)13-27(21)24(19)29/h3-13,25H,14H2,1-2H3/b25-22+.
What are the key properties of 7-(furan-2-ylmethyl)-6-imino-13-methyl-5-(4-methylphenyl)sulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
7-(furan-2-ylmethyl)-6-imino-13-methyl-5-(4-methylphenyl)sulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one has a molecular weight of 460.52 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(furan-2-ylmethyl)-6-imino-13-methyl-5-(4-methylphenyl)sulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one is sourced from PubChem (CID 2938992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).