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

C21H17ClF3N3O2S — CID 126555281

IUPACmethyl (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2,3-difluorophenyl]-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)cc(F)c1F)N=C(N)S2
InChIInChI=1S/C21H17ClF3N3O2S/c1-20(16-8-21(16,18(29)30-2)31-19(26)28-20)12-5-10(7-14(24)17(12)25)6-13(23)15-4-3-11(22)9-27-15/h3-7,9,16H,8H2,1-2H3,(H2,26,28)/b13-6-/t16-,20+,21-/m0/s1
InChIKeyGUUHNBCLJRRGLE-QQWCOGLLSA-N
MW467.90 g/mol
LogP4.69
Rot. Bonds4

About methyl (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2,3-difluorophenyl]-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-chloro-2-pyridinyl)-2-fluoroethenyl]-2,3-difluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate (PubChem CID 126555281) has the molecular formula C21H17ClF3N3O2S and a molecular weight of 467.90 g/mol. Its IUPAC name is methyl (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2,3-difluorophenyl]-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-chloro-2-pyridinyl)-2-fluoroethenyl]-2,3-difluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
PubChem CID126555281
Molecular FormulaC21H17ClF3N3O2S
Molecular Weight467.90 g/mol
Exact Mass467.07
IUPAC Namemethyl (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2,3-difluorophenyl]-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)cc(F)c1F)N=C(N)S2
InChIInChI=1S/C21H17ClF3N3O2S/c1-20(16-8-21(16,18(29)30-2)31-19(26)28-20)12-5-10(7-14(24)17(12)25)6-13(23)15-4-3-11(22)9-27-15/h3-7,9,16H,8H2,1-2H3,(H2,26,28)/b13-6-/t16-,20+,21-/m0/s1
InChIKeyGUUHNBCLJRRGLE-QQWCOGLLSA-N
XLogP4.69
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.90
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-1-(methoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 126488347
N-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-chloropyridine-2-carboxamide
CID 118884907
US10246429, Example 100
CID 126524156
US10246429, Example 101
CID 126524829
(1S,5S,6S)-5-[5-[(E)-2-(5-chloro-2-pyridinyl)ethenyl]-2-fluorophenyl]-5-(fluoromethyl)-1-(methoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 162668731
US10246429, Example 178
CID 126524087
US10246429, Example 286
CID 126555099
US10246429, Example 113
CID 126556780
US10246429, Example 148
CID 126556792
US10246429, Example 177
CID 126556832
US10246429, Example 103
CID 126556982
US10246429, Example 102
CID 126557034

Frequently Asked Questions

What is the IUPAC name of methyl (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2,3-difluorophenyl]-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-chloro-2-pyridinyl)-2-fluoroethenyl]-2,3-difluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate (CID 126555281) is methyl (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2,3-difluorophenyl]-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-chloro-2-pyridinyl)-2-fluoroethenyl]-2,3-difluorophenyl]-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-chloro-2-pyridinyl)-2-fluoroethenyl]-2,3-difluorophenyl]-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)cc(F)c1F)N=C(N)S2.
What is the InChIKey of methyl (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2,3-difluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate?
The InChIKey is GUUHNBCLJRRGLE-QQWCOGLLSA-N. The full InChI is InChI=1S/C21H17ClF3N3O2S/c1-20(16-8-21(16,18(29)30-2)31-19(26)28-20)12-5-10(7-14(24)17(12)25)6-13(23)15-4-3-11(22)9-27-15/h3-7,9,16H,8H2,1-2H3,(H2,26,28)/b13-6-/t16-,20+,21-/m0/s1.
What are the key properties of methyl (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2,3-difluorophenyl]-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-chloro-2-pyridinyl)-2-fluoroethenyl]-2,3-difluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate has a molecular weight of 467.90 g/mol, XLogP of 4.69, 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-chloro-2-pyridinyl)-2-fluoroethenyl]-2,3-difluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate is sourced from PubChem (CID 126555281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).