methyl 2-(3-nitrophenyl)-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylamino]propanoate

C20H20N4O5S — CID 167907764

IUPACmethyl 2-(3-nitrophenyl)-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylamino]propanoate
SMILESCOC(=O)C(C)(NCc1nc2sc3c(c2c(=O)[nH]1)CCC3)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H20N4O5S/c1-20(19(26)29-2,11-5-3-6-12(9-11)24(27)28)21-10-15-22-17(25)16-13-7-4-8-14(13)30-18(16)23-15/h3,5-6,9,21H,4,7-8,10H2,1-2H3,(H,22,23,25)
InChIKeyDFKZAPKAAZBTAN-UHFFFAOYSA-N
MW428.47 g/mol
LogP2.56
Rot. Bonds6

About methyl 2-(3-nitrophenyl)-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylamino]propanoate

methyl 2-(3-nitrophenyl)-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylamino]propanoate (PubChem CID 167907764) has the molecular formula C20H20N4O5S and a molecular weight of 428.47 g/mol. Its IUPAC name is methyl 2-(3-nitrophenyl)-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-(3-nitrophenyl)-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylamino]propanoate
PubChem CID167907764
Molecular FormulaC20H20N4O5S
Molecular Weight428.47 g/mol
Exact Mass428.12
IUPAC Namemethyl 2-(3-nitrophenyl)-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylamino]propanoate
SMILESCOC(=O)C(C)(NCc1nc2sc3c(c2c(=O)[nH]1)CCC3)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H20N4O5S/c1-20(19(26)29-2,11-5-3-6-12(9-11)24(27)28)21-10-15-22-17(25)16-13-7-4-8-14(13)30-18(16)23-15/h3,5-6,9,21H,4,7-8,10H2,1-2H3,(H,22,23,25)
InChIKeyDFKZAPKAAZBTAN-UHFFFAOYSA-N
XLogP2.56
TPSA127.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-(3-nitrophenyl)-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylamino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-nitrophenyl)-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylamino]propanoate?
The IUPAC name of methyl 2-(3-nitrophenyl)-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylamino]propanoate (CID 167907764) is methyl 2-(3-nitrophenyl)-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylamino]propanoate.
What is the SMILES notation for methyl 2-(3-nitrophenyl)-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylamino]propanoate?
The canonical SMILES for methyl 2-(3-nitrophenyl)-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylamino]propanoate is COC(=O)C(C)(NCc1nc2sc3c(c2c(=O)[nH]1)CCC3)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-(3-nitrophenyl)-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylamino]propanoate?
The InChIKey is DFKZAPKAAZBTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5S/c1-20(19(26)29-2,11-5-3-6-12(9-11)24(27)28)21-10-15-22-17(25)16-13-7-4-8-14(13)30-18(16)23-15/h3,5-6,9,21H,4,7-8,10H2,1-2H3,(H,22,23,25).
What are the key properties of methyl 2-(3-nitrophenyl)-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylamino]propanoate?
methyl 2-(3-nitrophenyl)-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylamino]propanoate has a molecular weight of 428.47 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-nitrophenyl)-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylamino]propanoate is sourced from PubChem (CID 167907764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).