[2-[5-[[(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]methyl]-6-oxo-1H-pyridin-3-yl]-4-fluoro-6-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]methyl acetate

C36H38FN5O4S — CID 135149081

IUPAC[2-[5-[[(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]methyl]-6-oxo-1H-pyridin-3-yl]-4-fluoro-6-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]methyl acetate
SMILESCCN1CCc2nc(NCc3cc(-c4cc(F)cc(N5CCc6c(sc7c6CCCC7)C5=O)c4COC(C)=O)c[nH]c3=O)ccc2C1
InChIInChI=1S/C36H38FN5O4S/c1-3-41-12-11-30-22(19-41)8-9-33(40-30)38-18-24-14-23(17-39-35(24)44)28-15-25(37)16-31(29(28)20-46-21(2)43)42-13-10-27-26-6-4-5-7-32(26)47-34(27)36(42)45/h8-9,14-17H,3-7,10-13,18-20H2,1-2H3,(H,38,40)(H,39,44)
InChIKeyAGORADZPCSLULN-UHFFFAOYSA-N
MW655.80 g/mol
LogP5.77
Rot. Bonds8

About [2-[5-[[(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]methyl]-6-oxo-1H-pyridin-3-yl]-4-fluoro-6-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]methyl acetate

[2-[5-[[(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]methyl]-6-oxo-1H-pyridin-3-yl]-4-fluoro-6-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]methyl acetate (PubChem CID 135149081) has the molecular formula C36H38FN5O4S and a molecular weight of 655.80 g/mol. Its IUPAC name is [2-[5-[[(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]methyl]-6-oxo-1H-pyridin-3-yl]-4-fluoro-6-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]methyl acetate.

Molecular Properties

Compound Name[2-[5-[[(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]methyl]-6-oxo-1H-pyridin-3-yl]-4-fluoro-6-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]methyl acetate
PubChem CID135149081
Molecular FormulaC36H38FN5O4S
Molecular Weight655.80 g/mol
Exact Mass655.26
IUPAC Name[2-[5-[[(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]methyl]-6-oxo-1H-pyridin-3-yl]-4-fluoro-6-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]methyl acetate
SMILESCCN1CCc2nc(NCc3cc(-c4cc(F)cc(N5CCc6c(sc7c6CCCC7)C5=O)c4COC(C)=O)c[nH]c3=O)ccc2C1
InChIInChI=1S/C36H38FN5O4S/c1-3-41-12-11-30-22(19-41)8-9-33(40-30)38-18-24-14-23(17-39-35(24)44)28-15-25(37)16-31(29(28)20-46-21(2)43)42-13-10-27-26-6-4-5-7-32(26)47-34(27)36(42)45/h8-9,14-17H,3-7,10-13,18-20H2,1-2H3,(H,38,40)(H,39,44)
InChIKeyAGORADZPCSLULN-UHFFFAOYSA-N
XLogP5.77
TPSA107.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.80
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [2-[5-[[(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]methyl]-6-oxo-1H-pyridin-3-yl]-4-fluoro-6-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

[2-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-6-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]methyl acetate
CID 67016583
2-[2-ethyl-3-[5-[[5-(1-ethylazetidin-3-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluorophenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
CID 58044036
2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
CID 58043988
10-[2-ethyl-3-[6-[(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-5-fluorophenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one
CID 58044182
2-[2-ethyl-3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
CID 58044172
[4-fluoro-2-[1-methyl-5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate
CID 67016203
[4-fluoro-2-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate
CID 67016300
2-[3-[5-[[2-ethyl-5-(methoxymethyl)-1-methylpyrrol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
CID 123162206
[4-fluoro-2-[1-methyl-6-oxo-5-[[6-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]-2-pyridinyl]amino]-3-pyridinyl]-6-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)phenyl]methyl acetate
CID 118116658
[2-bromo-6-(4,4-dimethyl-9-oxo-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-10-yl)phenyl]methyl acetate
CID 67016211
[4-fluoro-2-[1-methyl-5-[[5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate
CID 86661256
2-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydro-[1]benzothiolo[2,3-c]pyridin-1-one
CID 58044013

Frequently Asked Questions

What is the IUPAC name of [2-[5-[[(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]methyl]-6-oxo-1H-pyridin-3-yl]-4-fluoro-6-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]methyl acetate?
The IUPAC name of [2-[5-[[(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]methyl]-6-oxo-1H-pyridin-3-yl]-4-fluoro-6-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]methyl acetate (CID 135149081) is [2-[5-[[(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]methyl]-6-oxo-1H-pyridin-3-yl]-4-fluoro-6-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]methyl acetate.
What is the SMILES notation for [2-[5-[[(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]methyl]-6-oxo-1H-pyridin-3-yl]-4-fluoro-6-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]methyl acetate?
The canonical SMILES for [2-[5-[[(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]methyl]-6-oxo-1H-pyridin-3-yl]-4-fluoro-6-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]methyl acetate is CCN1CCc2nc(NCc3cc(-c4cc(F)cc(N5CCc6c(sc7c6CCCC7)C5=O)c4COC(C)=O)c[nH]c3=O)ccc2C1.
What is the InChIKey of [2-[5-[[(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]methyl]-6-oxo-1H-pyridin-3-yl]-4-fluoro-6-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]methyl acetate?
The InChIKey is AGORADZPCSLULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38FN5O4S/c1-3-41-12-11-30-22(19-41)8-9-33(40-30)38-18-24-14-23(17-39-35(24)44)28-15-25(37)16-31(29(28)20-46-21(2)43)42-13-10-27-26-6-4-5-7-32(26)47-34(27)36(42)45/h8-9,14-17H,3-7,10-13,18-20H2,1-2H3,(H,38,40)(H,39,44).
What are the key properties of [2-[5-[[(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]methyl]-6-oxo-1H-pyridin-3-yl]-4-fluoro-6-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]methyl acetate?
[2-[5-[[(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]methyl]-6-oxo-1H-pyridin-3-yl]-4-fluoro-6-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]methyl acetate has a molecular weight of 655.80 g/mol, XLogP of 5.77, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[[(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]methyl]-6-oxo-1H-pyridin-3-yl]-4-fluoro-6-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]methyl acetate is sourced from PubChem (CID 135149081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).