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

C23H18N4O4S — CID 1033239

IUPAC5-(benzenesulfonyl)-7-(furan-2-ylmethyl)-6-imino-11-methyl-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)c2ccccc2)cc2c(=O)n3cccc(C)c3nc2n1Cc1ccco1
InChIInChI=1S/C23H18N4O4S/c1-15-7-5-11-26-21(15)25-22-18(23(26)28)13-19(32(29,30)17-9-3-2-4-10-17)20(24)27(22)14-16-8-6-12-31-16/h2-13,24H,14H2,1H3/b24-20+
InChIKeyAGAQWWRTLUJMNN-HIXSDJFHSA-N
MW446.49 g/mol
LogP2.91
Rot. Bonds4

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

5-(benzenesulfonyl)-7-(furan-2-ylmethyl)-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (PubChem CID 1033239) has the molecular formula C23H18N4O4S and a molecular weight of 446.49 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-7-(furan-2-ylmethyl)-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one.

Molecular Properties

Compound Name5-(benzenesulfonyl)-7-(furan-2-ylmethyl)-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
PubChem CID1033239
Molecular FormulaC23H18N4O4S
Molecular Weight446.49 g/mol
Exact Mass446.10
IUPAC Name5-(benzenesulfonyl)-7-(furan-2-ylmethyl)-6-imino-11-methyl-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)c2ccccc2)cc2c(=O)n3cccc(C)c3nc2n1Cc1ccco1
InChIInChI=1S/C23H18N4O4S/c1-15-7-5-11-26-21(15)25-22-18(23(26)28)13-19(32(29,30)17-9-3-2-4-10-17)20(24)27(22)14-16-8-6-12-31-16/h2-13,24H,14H2,1H3/b24-20+
InChIKeyAGAQWWRTLUJMNN-HIXSDJFHSA-N
XLogP2.91
TPSA110.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 52.91
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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Related Compounds

2-Imino-8-methyl-10-oxo-1-phenethyl-1,10-dihydro-2H-1,9,10a-triaza-anthracene-3-carboxylic acid (furan-2-ylmethyl)-amide
CID 647145
1-(2-Furylmethyl)-2-imino-8-methyl-3-(phenylsulfonyl)-1,2-dihydro-5H-dipyrido[1,2-A:2,3-D]pyrimidin-5-one
CID 1083213
1-(2-Furylmethyl)-2-imino-3-((4-methylphenyl)sulfonyl)-1,2-dihydro-5H-dipyrido(1,2-A:2,3-D)pyrimidin-5-one
CID 1083226
1-(2-Furylmethyl)-2-imino-3-(phenylsulfonyl)-1,2-dihydro-5H-dipyrido(1,2-A:2,3-D)pyrimidin-5-one
CID 656318
N-(2-Furylmethyl)-2-imino-1-(2-methoxyethyl)-5-oxo-1,5-dihydro-2H-dipyrido[1,2-A:2,3-D]pyrimidine-3-carboxamide
CID 661238
N-(2-Furylmethyl)-2-imino-1-(2-methoxyethyl)-10-methyl-5-oxo-1,5-dihydro-2H-dipyrido[1,2-A:2,3-D]pyrimidine-3-carboxamide
CID 2927610
N-[(furan-2-yl)methyl]-6-imino-7-(3-methoxypropyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3151446
3-[(4-Chlorophenyl)sulfonyl]-1-(2-furylmethyl)-2-imino-1,2-dihydro-5H-dipyrido[1,2-A:2,3-D]pyrimidin-5-one
CID 3705648
C22H15BrN4O4S
CID 3321332
5-(3,4-Dimethylbenzenesulfonyl)-7-[(furan-2-yl)methyl]-6-imino-1,7,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 665803
N-benzyl-7-[(furan-2-yl)methyl]-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 1077329
7-[(Furan-2-yl)methyl]-6-imino-11-methyl-5-(piperidine-1-carbonyl)-1,7,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 1077337

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-7-(furan-2-ylmethyl)-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The IUPAC name of 5-(benzenesulfonyl)-7-(furan-2-ylmethyl)-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (CID 1033239) is 5-(benzenesulfonyl)-7-(furan-2-ylmethyl)-6-imino-11-methyl-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 5-(benzenesulfonyl)-7-(furan-2-ylmethyl)-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The canonical SMILES for 5-(benzenesulfonyl)-7-(furan-2-ylmethyl)-6-imino-11-methyl-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)c2ccccc2)cc2c(=O)n3cccc(C)c3nc2n1Cc1ccco1.
What is the InChIKey of 5-(benzenesulfonyl)-7-(furan-2-ylmethyl)-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The InChIKey is AGAQWWRTLUJMNN-HIXSDJFHSA-N. The full InChI is InChI=1S/C23H18N4O4S/c1-15-7-5-11-26-21(15)25-22-18(23(26)28)13-19(32(29,30)17-9-3-2-4-10-17)20(24)27(22)14-16-8-6-12-31-16/h2-13,24H,14H2,1H3/b24-20+.
What are the key properties of 5-(benzenesulfonyl)-7-(furan-2-ylmethyl)-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
5-(benzenesulfonyl)-7-(furan-2-ylmethyl)-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one has a molecular weight of 446.49 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-7-(furan-2-ylmethyl)-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one is sourced from PubChem (CID 1033239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).