methyl 3-amino-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate

C14H13F2N3O4S — CID 118866363

IUPACmethyl 3-amino-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
SMILESCOC(=O)C12CC1C(C)(c1cc([N+](=O)[O-])cc(F)c1F)N=C(N)S2
InChIInChI=1S/C14H13F2N3O4S/c1-13(7-3-6(19(21)22)4-8(15)10(7)16)9-5-14(9,11(20)23-2)24-12(17)18-13/h3-4,9H,5H2,1-2H3,(H2,17,18)
InChIKeySCVDOIJFLYOKAY-UHFFFAOYSA-N
MW357.34 g/mol
LogP2.08
Rot. Bonds3

About methyl 3-amino-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate

methyl 3-amino-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate (PubChem CID 118866363) has the molecular formula C14H13F2N3O4S and a molecular weight of 357.34 g/mol. Its IUPAC name is methyl 3-amino-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
PubChem CID118866363
Molecular FormulaC14H13F2N3O4S
Molecular Weight357.34 g/mol
Exact Mass357.06
IUPAC Namemethyl 3-amino-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
SMILESCOC(=O)C12CC1C(C)(c1cc([N+](=O)[O-])cc(F)c1F)N=C(N)S2
InChIInChI=1S/C14H13F2N3O4S/c1-13(7-3-6(19(21)22)4-8(15)10(7)16)9-5-14(9,11(20)23-2)24-12(17)18-13/h3-4,9H,5H2,1-2H3,(H2,17,18)
InChIKeySCVDOIJFLYOKAY-UHFFFAOYSA-N
XLogP2.08
TPSA107.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate?
The IUPAC name of methyl 3-amino-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate (CID 118866363) is methyl 3-amino-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate.
What is the SMILES notation for methyl 3-amino-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate?
The canonical SMILES for methyl 3-amino-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate is COC(=O)C12CC1C(C)(c1cc([N+](=O)[O-])cc(F)c1F)N=C(N)S2.
What is the InChIKey of methyl 3-amino-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate?
The InChIKey is SCVDOIJFLYOKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N3O4S/c1-13(7-3-6(19(21)22)4-8(15)10(7)16)9-5-14(9,11(20)23-2)24-12(17)18-13/h3-4,9H,5H2,1-2H3,(H2,17,18).
What are the key properties of methyl 3-amino-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate?
methyl 3-amino-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate has a molecular weight of 357.34 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate is sourced from PubChem (CID 118866363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).