(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 4-amino-3-nitrobenzoate

C16H12N6O5S — CID 55728385

IUPAC(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 4-amino-3-nitrobenzoate
SMILESCn1c(=O)c2sccc2n2c(COC(=O)c3ccc(N)c([N+](=O)[O-])c3)nnc12
InChIInChI=1S/C16H12N6O5S/c1-20-14(23)13-10(4-5-28-13)21-12(18-19-16(20)21)7-27-15(24)8-2-3-9(17)11(6-8)22(25)26/h2-6H,7,17H2,1H3
InChIKeyGGCIZDRTXSSVKN-UHFFFAOYSA-N
MW400.38 g/mol
LogP1.49
Rot. Bonds4

About (8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 4-amino-3-nitrobenzoate

(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 4-amino-3-nitrobenzoate (PubChem CID 55728385) has the molecular formula C16H12N6O5S and a molecular weight of 400.38 g/mol. Its IUPAC name is (8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 4-amino-3-nitrobenzoate.

Molecular Properties

Compound Name(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 4-amino-3-nitrobenzoate
PubChem CID55728385
Molecular FormulaC16H12N6O5S
Molecular Weight400.38 g/mol
Exact Mass400.06
IUPAC Name(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 4-amino-3-nitrobenzoate
SMILESCn1c(=O)c2sccc2n2c(COC(=O)c3ccc(N)c([N+](=O)[O-])c3)nnc12
InChIInChI=1S/C16H12N6O5S/c1-20-14(23)13-10(4-5-28-13)21-12(18-19-16(20)21)7-27-15(24)8-2-3-9(17)11(6-8)22(25)26/h2-6H,7,17H2,1H3
InChIKeyGGCIZDRTXSSVKN-UHFFFAOYSA-N
XLogP1.49
TPSA147.65 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.38
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 4-amino-3-nitrobenzoate with MolForge

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Related Compounds

(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 55728588
(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-chloro-2-nitrobenzoate
CID 55731638
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 3947379
(4-methylphenyl)methyl 4-amino-3-nitrobenzoate
CID 7569723
(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 55995730
(2,6-dichlorophenyl)methyl 4-amino-3-nitrobenzoate
CID 4651314
(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-bromobenzoate
CID 55731725
pentyl 4-amino-3-nitrobenzoate
CID 14047496
ethyl 1-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperidine-4-carboxylate
CID 55822901
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-amino-3-nitrobenzoate
CID 4240647
(6,7-dimethyl-2-oxochromen-4-yl)methyl 4-amino-3-nitrobenzoate
CID 7891148
12-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 111332613

Frequently Asked Questions

What is the IUPAC name of (8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 4-amino-3-nitrobenzoate?
The IUPAC name of (8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 4-amino-3-nitrobenzoate (CID 55728385) is (8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 4-amino-3-nitrobenzoate.
What is the SMILES notation for (8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 4-amino-3-nitrobenzoate?
The canonical SMILES for (8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 4-amino-3-nitrobenzoate is Cn1c(=O)c2sccc2n2c(COC(=O)c3ccc(N)c([N+](=O)[O-])c3)nnc12.
What is the InChIKey of (8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 4-amino-3-nitrobenzoate?
The InChIKey is GGCIZDRTXSSVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6O5S/c1-20-14(23)13-10(4-5-28-13)21-12(18-19-16(20)21)7-27-15(24)8-2-3-9(17)11(6-8)22(25)26/h2-6H,7,17H2,1H3.
What are the key properties of (8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 4-amino-3-nitrobenzoate?
(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 4-amino-3-nitrobenzoate has a molecular weight of 400.38 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 4-amino-3-nitrobenzoate is sourced from PubChem (CID 55728385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).