methyl (1S,5S,6S)-3-amino-5-[5-[(E)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate

C20H17ClF2N4O2S — CID 126556832

IUPACmethyl (1S,5S,6S)-3-amino-5-[5-[(E)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
SMILESCOC(=O)[C@]12C[C@H]1[C@@](C)(c1cc(/C=C(/F)c3ccc(Cl)cn3)cnc1F)N=C(N)S2
InChIInChI=1S/C20H17ClF2N4O2S/c1-19(15-7-20(15,17(28)29-2)30-18(24)27-19)12-5-10(8-26-16(12)23)6-13(22)14-4-3-11(21)9-25-14/h3-6,8-9,15H,7H2,1-2H3,(H2,24,27)/b13-6+/t15-,19+,20-/m0/s1
InChIKeyUJRFPPBPWKJZEJ-WNWFVDBQSA-N
MW450.90 g/mol
LogP3.95
Rot. Bonds4

About methyl (1S,5S,6S)-3-amino-5-[5-[(E)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate

methyl (1S,5S,6S)-3-amino-5-[5-[(E)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate (PubChem CID 126556832) has the molecular formula C20H17ClF2N4O2S and a molecular weight of 450.90 g/mol. Its IUPAC name is methyl (1S,5S,6S)-3-amino-5-[5-[(E)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5S,6S)-3-amino-5-[5-[(E)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
PubChem CID126556832
Molecular FormulaC20H17ClF2N4O2S
Molecular Weight450.90 g/mol
Exact Mass450.07
IUPAC Namemethyl (1S,5S,6S)-3-amino-5-[5-[(E)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
SMILESCOC(=O)[C@]12C[C@H]1[C@@](C)(c1cc(/C=C(/F)c3ccc(Cl)cn3)cnc1F)N=C(N)S2
InChIInChI=1S/C20H17ClF2N4O2S/c1-19(15-7-20(15,17(28)29-2)30-18(24)27-19)12-5-10(8-26-16(12)23)6-13(22)14-4-3-11(21)9-25-14/h3-6,8-9,15H,7H2,1-2H3,(H2,24,27)/b13-6+/t15-,19+,20-/m0/s1
InChIKeyUJRFPPBPWKJZEJ-WNWFVDBQSA-N
XLogP3.95
TPSA90.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.90
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl (1S,5S,6S)-3-amino-5-[5-[(E)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,5S,6S)-3-amino-5-[5-[(E)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate?
The IUPAC name of methyl (1S,5S,6S)-3-amino-5-[5-[(E)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate (CID 126556832) is methyl (1S,5S,6S)-3-amino-5-[5-[(E)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,5S,6S)-3-amino-5-[5-[(E)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate?
The canonical SMILES for methyl (1S,5S,6S)-3-amino-5-[5-[(E)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate is COC(=O)[C@]12C[C@H]1[C@@](C)(c1cc(/C=C(/F)c3ccc(Cl)cn3)cnc1F)N=C(N)S2.
What is the InChIKey of methyl (1S,5S,6S)-3-amino-5-[5-[(E)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate?
The InChIKey is UJRFPPBPWKJZEJ-WNWFVDBQSA-N. The full InChI is InChI=1S/C20H17ClF2N4O2S/c1-19(15-7-20(15,17(28)29-2)30-18(24)27-19)12-5-10(8-26-16(12)23)6-13(22)14-4-3-11(21)9-25-14/h3-6,8-9,15H,7H2,1-2H3,(H2,24,27)/b13-6+/t15-,19+,20-/m0/s1.
What are the key properties of methyl (1S,5S,6S)-3-amino-5-[5-[(E)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate?
methyl (1S,5S,6S)-3-amino-5-[5-[(E)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate has a molecular weight of 450.90 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5S,6S)-3-amino-5-[5-[(E)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate is sourced from PubChem (CID 126556832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).