2-[3-[(1S,2R,5R)-4-amino-2,5-dimethyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-3-en-2-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone

C22H23ClFN3O3S — CID 158937338

IUPAC2-[3-[(1S,2R,5R)-4-amino-2,5-dimethyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-3-en-2-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone
SMILESCc1cc(Cl)cnc1C(=O)Cc1ccc(F)c([C@@]2(C)N=C(N)[C@@]3(C)CC[C@@H]2S3(=O)=O)c1
InChIInChI=1S/C22H23ClFN3O3S/c1-12-8-14(23)11-26-19(12)17(28)10-13-4-5-16(24)15(9-13)22(3)18-6-7-21(2,20(25)27-22)31(18,29)30/h4-5,8-9,11,18H,6-7,10H2,1-3H3,(H2,25,27)/t18-,21+,22+/m0/s1
InChIKeyJJUVONAQWSJIQD-VLCRHTCISA-N
MW463.96 g/mol
LogP3.53
Rot. Bonds4

About 2-[3-[(1S,2R,5R)-4-amino-2,5-dimethyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-3-en-2-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone

2-[3-[(1S,2R,5R)-4-amino-2,5-dimethyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-3-en-2-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone (PubChem CID 158937338) has the molecular formula C22H23ClFN3O3S and a molecular weight of 463.96 g/mol. Its IUPAC name is 2-[3-[(1S,2R,5R)-4-amino-2,5-dimethyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-3-en-2-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone.

Molecular Properties

Compound Name2-[3-[(1S,2R,5R)-4-amino-2,5-dimethyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-3-en-2-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone
PubChem CID158937338
Molecular FormulaC22H23ClFN3O3S
Molecular Weight463.96 g/mol
Exact Mass463.11
IUPAC Name2-[3-[(1S,2R,5R)-4-amino-2,5-dimethyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-3-en-2-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone
SMILESCc1cc(Cl)cnc1C(=O)Cc1ccc(F)c([C@@]2(C)N=C(N)[C@@]3(C)CC[C@@H]2S3(=O)=O)c1
InChIInChI=1S/C22H23ClFN3O3S/c1-12-8-14(23)11-26-19(12)17(28)10-13-4-5-16(24)15(9-13)22(3)18-6-7-21(2,20(25)27-22)31(18,29)30/h4-5,8-9,11,18H,6-7,10H2,1-3H3,(H2,25,27)/t18-,21+,22+/m0/s1
InChIKeyJJUVONAQWSJIQD-VLCRHTCISA-N
XLogP3.53
TPSA102.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.96
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-[(1S,2R,5R)-4-amino-2,5-dimethyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-3-en-2-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[3-[(1R,2R,5S)-4-amino-1-fluoro-2,5-dimethyl-9,9-dioxo-9λ6-thia-3-azabicyclo[3.3.1]non-3-en-2-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone
CID 162191365
2-[(4aS,11bR)-2-amino-3,11b-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-1-(5-chloro-3-fluoro-2-pyridinyl)ethanone
CID 147780016
2-[3-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone
CID 158456964
2-[(4aR,11bR)-2-amino-3,11b-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-1-(5-fluoro-3-methyl-2-pyridinyl)ethanone
CID 157134801
2-[3-[(3S)-5-amino-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone
CID 158217984
8-[3-[(1S,2R,5R)-4-amino-2,5-dimethyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-3-en-2-yl]-4-fluoroanilino]-5-fluoro-1,7-naphthyridin-3-ol
CID 136933087
2-[3-[(5S)-3-amino-2,5-dimethyl-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone
CID 153119064
2-[3-[(6S)-8-amino-6-(fluoromethyl)-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone
CID 161049480
2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(3-fluoro-5-methyl-2-pyridinyl)ethanone
CID 147397001
2-[3-[(8R)-6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(5-methoxy-3-methyl-2-pyridinyl)ethanone
CID 161082093
N-[3-[(1R,5R)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide
CID 126583823
2-[(4aS,11bR)-2-amino-3,11b-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-1-(3,5-difluoro-2-pyridinyl)ethanone
CID 157476956

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1S,2R,5R)-4-amino-2,5-dimethyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-3-en-2-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone?
The IUPAC name of 2-[3-[(1S,2R,5R)-4-amino-2,5-dimethyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-3-en-2-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone (CID 158937338) is 2-[3-[(1S,2R,5R)-4-amino-2,5-dimethyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-3-en-2-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone.
What is the SMILES notation for 2-[3-[(1S,2R,5R)-4-amino-2,5-dimethyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-3-en-2-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone?
The canonical SMILES for 2-[3-[(1S,2R,5R)-4-amino-2,5-dimethyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-3-en-2-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone is Cc1cc(Cl)cnc1C(=O)Cc1ccc(F)c([C@@]2(C)N=C(N)[C@@]3(C)CC[C@@H]2S3(=O)=O)c1.
What is the InChIKey of 2-[3-[(1S,2R,5R)-4-amino-2,5-dimethyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-3-en-2-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone?
The InChIKey is JJUVONAQWSJIQD-VLCRHTCISA-N. The full InChI is InChI=1S/C22H23ClFN3O3S/c1-12-8-14(23)11-26-19(12)17(28)10-13-4-5-16(24)15(9-13)22(3)18-6-7-21(2,20(25)27-22)31(18,29)30/h4-5,8-9,11,18H,6-7,10H2,1-3H3,(H2,25,27)/t18-,21+,22+/m0/s1.
What are the key properties of 2-[3-[(1S,2R,5R)-4-amino-2,5-dimethyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-3-en-2-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone?
2-[3-[(1S,2R,5R)-4-amino-2,5-dimethyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-3-en-2-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone has a molecular weight of 463.96 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1S,2R,5R)-4-amino-2,5-dimethyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-3-en-2-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone is sourced from PubChem (CID 158937338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).