(1S,5S,6S)-5-[2,3-difluoro-5-(2-oxopropyl)phenyl]-5-methyl-3-(2-oxopropyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile

C19H18F2N2O2S — CID 158064936

IUPAC(1S,5S,6S)-5-[2,3-difluoro-5-(2-oxopropyl)phenyl]-5-methyl-3-(2-oxopropyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile
SMILESCC(=O)CC1=N[C@](C)(c2cc(CC(C)=O)cc(F)c2F)[C@@H]2C[C@]2(C#N)S1
InChIInChI=1S/C19H18F2N2O2S/c1-10(24)4-12-6-13(17(21)14(20)7-12)18(3)15-8-19(15,9-22)26-16(23-18)5-11(2)25/h6-7,15H,4-5,8H2,1-3H3/t15-,18+,19+/m0/s1
InChIKeyXIWYEJXKMNCIAS-KFKAGJAMSA-N
MW376.43 g/mol
LogP3.72
Rot. Bonds5

About (1S,5S,6S)-5-[2,3-difluoro-5-(2-oxopropyl)phenyl]-5-methyl-3-(2-oxopropyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile

(1S,5S,6S)-5-[2,3-difluoro-5-(2-oxopropyl)phenyl]-5-methyl-3-(2-oxopropyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile (PubChem CID 158064936) has the molecular formula C19H18F2N2O2S and a molecular weight of 376.43 g/mol. Its IUPAC name is (1S,5S,6S)-5-[2,3-difluoro-5-(2-oxopropyl)phenyl]-5-methyl-3-(2-oxopropyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile.

Molecular Properties

Compound Name(1S,5S,6S)-5-[2,3-difluoro-5-(2-oxopropyl)phenyl]-5-methyl-3-(2-oxopropyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile
PubChem CID158064936
Molecular FormulaC19H18F2N2O2S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Name(1S,5S,6S)-5-[2,3-difluoro-5-(2-oxopropyl)phenyl]-5-methyl-3-(2-oxopropyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile
SMILESCC(=O)CC1=N[C@](C)(c2cc(CC(C)=O)cc(F)c2F)[C@@H]2C[C@]2(C#N)S1
InChIInChI=1S/C19H18F2N2O2S/c1-10(24)4-12-6-13(17(21)14(20)7-12)18(3)15-8-19(15,9-22)26-16(23-18)5-11(2)25/h6-7,15H,4-5,8H2,1-3H3/t15-,18+,19+/m0/s1
InChIKeyXIWYEJXKMNCIAS-KFKAGJAMSA-N
XLogP3.72
TPSA70.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,5S,6S)-5-[2,3-difluoro-5-(2-oxopropyl)phenyl]-5-methyl-3-(2-oxopropyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile with MolForge

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Related Compounds

(1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[2-oxo-2-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile
CID 159273279
(1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[2-(3-methyl-5-prop-2-ynoxy-2-pyridinyl)-2-oxoethyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile
CID 157412428
N-[3-[(1S,5S,6S)-1-cyano-5-methyl-3-[(2,2,2-trifluoroacetyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-2,2,2-trifluoroacetamide
CID 118866889
N-[3-[(1S,5S,6S)-3-amino-1-cyano-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-methyl-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
CID 118866670
[(1R,5S,6S)-3-amino-5-(5-amino-2,3-difluorophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methylcarbamic acid
CID 118871902
2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(pyrrolidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone
CID 159138361
(1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[2-oxo-2-(5-prop-2-ynoxypyrazin-2-yl)ethyl]phenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
CID 160792968
ethyl 3-amino-5-(5-amino-2,3-difluorophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
CID 118871865
1-[2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]acetyl]cyclopropane-1-carbonitrile
CID 146802556
2-[3-[(1S,5S,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-(3-chloro-5-prop-2-ynoxy-2-pyridinyl)ethanone
CID 158539639
(1S,5S,6S)-3-amino-5-(5-amino-2,3-difluorophenyl)-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
CID 118865986
2-[3-[(1S,5S,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-[5-[(2S)-but-3-yn-2-yl]oxy-3-methylpyrazin-2-yl]ethanone
CID 149444463

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-5-[2,3-difluoro-5-(2-oxopropyl)phenyl]-5-methyl-3-(2-oxopropyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile?
The IUPAC name of (1S,5S,6S)-5-[2,3-difluoro-5-(2-oxopropyl)phenyl]-5-methyl-3-(2-oxopropyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile (CID 158064936) is (1S,5S,6S)-5-[2,3-difluoro-5-(2-oxopropyl)phenyl]-5-methyl-3-(2-oxopropyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile.
What is the SMILES notation for (1S,5S,6S)-5-[2,3-difluoro-5-(2-oxopropyl)phenyl]-5-methyl-3-(2-oxopropyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile?
The canonical SMILES for (1S,5S,6S)-5-[2,3-difluoro-5-(2-oxopropyl)phenyl]-5-methyl-3-(2-oxopropyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile is CC(=O)CC1=N[C@](C)(c2cc(CC(C)=O)cc(F)c2F)[C@@H]2C[C@]2(C#N)S1.
What is the InChIKey of (1S,5S,6S)-5-[2,3-difluoro-5-(2-oxopropyl)phenyl]-5-methyl-3-(2-oxopropyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile?
The InChIKey is XIWYEJXKMNCIAS-KFKAGJAMSA-N. The full InChI is InChI=1S/C19H18F2N2O2S/c1-10(24)4-12-6-13(17(21)14(20)7-12)18(3)15-8-19(15,9-22)26-16(23-18)5-11(2)25/h6-7,15H,4-5,8H2,1-3H3/t15-,18+,19+/m0/s1.
What are the key properties of (1S,5S,6S)-5-[2,3-difluoro-5-(2-oxopropyl)phenyl]-5-methyl-3-(2-oxopropyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile?
(1S,5S,6S)-5-[2,3-difluoro-5-(2-oxopropyl)phenyl]-5-methyl-3-(2-oxopropyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile has a molecular weight of 376.43 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-5-[2,3-difluoro-5-(2-oxopropyl)phenyl]-5-methyl-3-(2-oxopropyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile is sourced from PubChem (CID 158064936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).