methyl (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate

C21H18BrF2N3O2S — CID 126558743

IUPACmethyl (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-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(Br)cn3)ccc1F)N=C(N)S2
InChIInChI=1S/C21H18BrF2N3O2S/c1-20(17-9-21(17,18(28)29-2)30-19(25)27-20)13-7-11(3-5-14(13)23)8-15(24)16-6-4-12(22)10-26-16/h3-8,10,17H,9H2,1-2H3,(H2,25,27)/b15-8-/t17-,20+,21-/m0/s1
InChIKeyNAVNVHWZYSPMIE-NZUJZPRYSA-N
MW494.36 g/mol
LogP4.66
Rot. Bonds4

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

methyl (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate (PubChem CID 126558743) has the molecular formula C21H18BrF2N3O2S and a molecular weight of 494.36 g/mol. Its IUPAC name is methyl (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-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-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
PubChem CID126558743
Molecular FormulaC21H18BrF2N3O2S
Molecular Weight494.36 g/mol
Exact Mass493.03
IUPAC Namemethyl (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-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(Br)cn3)ccc1F)N=C(N)S2
InChIInChI=1S/C21H18BrF2N3O2S/c1-20(17-9-21(17,18(28)29-2)30-19(25)27-20)13-7-11(3-5-14(13)23)8-15(24)16-6-4-12(22)10-26-16/h3-8,10,17H,9H2,1-2H3,(H2,25,27)/b15-8-/t17-,20+,21-/m0/s1
InChIKeyNAVNVHWZYSPMIE-NZUJZPRYSA-N
XLogP4.66
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.36
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-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-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-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-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate (CID 126558743) is methyl (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-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-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-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-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-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(Br)cn3)ccc1F)N=C(N)S2.
What is the InChIKey of methyl (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate?
The InChIKey is NAVNVHWZYSPMIE-NZUJZPRYSA-N. The full InChI is InChI=1S/C21H18BrF2N3O2S/c1-20(17-9-21(17,18(28)29-2)30-19(25)27-20)13-7-11(3-5-14(13)23)8-15(24)16-6-4-12(22)10-26-16/h3-8,10,17H,9H2,1-2H3,(H2,25,27)/b15-8-/t17-,20+,21-/m0/s1.
What are the key properties of methyl (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate?
methyl (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate has a molecular weight of 494.36 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate is sourced from PubChem (CID 126558743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).