2-[3-[(5S,10R)-8-amino-7,10-dimethyl-2-methylsulfonyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone

C23H28FN5O6S2 — CID 157499676

IUPAC2-[3-[(5S,10R)-8-amino-7,10-dimethyl-2-methylsulfonyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone
SMILESCOc1ccc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(N)N(C)S(=O)(=O)[C@]34CCN(S(C)(=O)=O)C4)c2)nc1
InChIInChI=1S/C23H28FN5O6S2/c1-22(23(9-10-29(14-23)36(4,31)32)37(33,34)28(2)21(25)27-22)17-11-15(5-7-18(17)24)12-20(30)19-8-6-16(35-3)13-26-19/h5-8,11,13H,9-10,12,14H2,1-4H3,(H2,25,27)/t22-,23+/m1/s1
InChIKeyBYGJVWQSCQUXAQ-PKTZIBPZSA-N
MW553.64 g/mol
LogP0.86
Rot. Bonds6

About 2-[3-[(5S,10R)-8-amino-7,10-dimethyl-2-methylsulfonyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone

2-[3-[(5S,10R)-8-amino-7,10-dimethyl-2-methylsulfonyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone (PubChem CID 157499676) has the molecular formula C23H28FN5O6S2 and a molecular weight of 553.64 g/mol. Its IUPAC name is 2-[3-[(5S,10R)-8-amino-7,10-dimethyl-2-methylsulfonyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone.

Molecular Properties

Compound Name2-[3-[(5S,10R)-8-amino-7,10-dimethyl-2-methylsulfonyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone
PubChem CID157499676
Molecular FormulaC23H28FN5O6S2
Molecular Weight553.64 g/mol
Exact Mass553.15
IUPAC Name2-[3-[(5S,10R)-8-amino-7,10-dimethyl-2-methylsulfonyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone
SMILESCOc1ccc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(N)N(C)S(=O)(=O)[C@]34CCN(S(C)(=O)=O)C4)c2)nc1
InChIInChI=1S/C23H28FN5O6S2/c1-22(23(9-10-29(14-23)36(4,31)32)37(33,34)28(2)21(25)27-22)17-11-15(5-7-18(17)24)12-20(30)19-8-6-16(35-3)13-26-19/h5-8,11,13H,9-10,12,14H2,1-4H3,(H2,25,27)/t22-,23+/m1/s1
InChIKeyBYGJVWQSCQUXAQ-PKTZIBPZSA-N
XLogP0.86
TPSA152.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.64
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[3-[(5S,10R)-8-amino-7,10-dimethyl-2-methylsulfonyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone with MolForge

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Related Compounds

2-[3-[(5R,10R)-8-amino-2-(benzenesulfonyl)-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone
CID 157080062
2-[3-[(5S,10R)-8-amino-2-[(3-methoxycyclobutyl)methyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone
CID 158897826
2-[3-[(5S,10R)-8-amino-7,10-dimethyl-6,6-dioxo-2-(pyridin-3-ylmethylsulfonyl)-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone
CID 161459500
N-[3-[(5S,10S)-8-amino-2-cyclopropylsulfonyl-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 137468741
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
2-[3-[(7R)-9-amino-2,7-dimethyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone
CID 153235513
2-[3-[(8R)-6-amino-5,8-dimethyl-4-methylidene-4-oxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(1,3-dimethylpyrazol-4-yl)ethanone
CID 159848745
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone
CID 158152074
2-[3-[(8S)-6-amino-8-methyl-5-oxa-7-azaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone
CID 58304283
2-[3-[(8R)-6-amino-8-methyl-5-thia-7-azaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(5-methoxypyrazin-2-yl)ethanone
CID 158190731
2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone
CID 160717024
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5S,10R)-8-amino-7,10-dimethyl-2-methylsulfonyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone?
The IUPAC name of 2-[3-[(5S,10R)-8-amino-7,10-dimethyl-2-methylsulfonyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone (CID 157499676) is 2-[3-[(5S,10R)-8-amino-7,10-dimethyl-2-methylsulfonyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone.
What is the SMILES notation for 2-[3-[(5S,10R)-8-amino-7,10-dimethyl-2-methylsulfonyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone?
The canonical SMILES for 2-[3-[(5S,10R)-8-amino-7,10-dimethyl-2-methylsulfonyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone is COc1ccc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(N)N(C)S(=O)(=O)[C@]34CCN(S(C)(=O)=O)C4)c2)nc1.
What is the InChIKey of 2-[3-[(5S,10R)-8-amino-7,10-dimethyl-2-methylsulfonyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone?
The InChIKey is BYGJVWQSCQUXAQ-PKTZIBPZSA-N. The full InChI is InChI=1S/C23H28FN5O6S2/c1-22(23(9-10-29(14-23)36(4,31)32)37(33,34)28(2)21(25)27-22)17-11-15(5-7-18(17)24)12-20(30)19-8-6-16(35-3)13-26-19/h5-8,11,13H,9-10,12,14H2,1-4H3,(H2,25,27)/t22-,23+/m1/s1.
What are the key properties of 2-[3-[(5S,10R)-8-amino-7,10-dimethyl-2-methylsulfonyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone?
2-[3-[(5S,10R)-8-amino-7,10-dimethyl-2-methylsulfonyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone has a molecular weight of 553.64 g/mol, XLogP of 0.86, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5S,10R)-8-amino-7,10-dimethyl-2-methylsulfonyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone is sourced from PubChem (CID 157499676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).