2-[3-[3-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]methyl]-1-methyl-2-oxo-3,4-dihydropyridin-5-yl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one

C35H42FN5O3S — CID 147687555

IUPAC2-[3-[3-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]methyl]-1-methyl-2-oxo-3,4-dihydropyridin-5-yl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
SMILESCN(C)CCN(C)c1ccc(CC2CC(c3cc(F)cc(N4CCc5c(sc6c5CCCC6)C4=O)c3CO)=CN(C)C2=O)nc1
InChIInChI=1S/C35H42FN5O3S/c1-38(2)13-14-39(3)26-10-9-25(37-19-26)16-22-15-23(20-40(4)34(22)43)29-17-24(36)18-31(30(29)21-42)41-12-11-28-27-7-5-6-8-32(27)45-33(28)35(41)44/h9-10,17-20,22,42H,5-8,11-16,21H2,1-4H3
InChIKeyGQICOGGAPJTXET-UHFFFAOYSA-N
MW631.82 g/mol
LogP4.92
Rot. Bonds9

About 2-[3-[3-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]methyl]-1-methyl-2-oxo-3,4-dihydropyridin-5-yl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one

2-[3-[3-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]methyl]-1-methyl-2-oxo-3,4-dihydropyridin-5-yl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one (PubChem CID 147687555) has the molecular formula C35H42FN5O3S and a molecular weight of 631.82 g/mol. Its IUPAC name is 2-[3-[3-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]methyl]-1-methyl-2-oxo-3,4-dihydropyridin-5-yl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one.

Molecular Properties

Compound Name2-[3-[3-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]methyl]-1-methyl-2-oxo-3,4-dihydropyridin-5-yl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
PubChem CID147687555
Molecular FormulaC35H42FN5O3S
Molecular Weight631.82 g/mol
Exact Mass631.30
IUPAC Name2-[3-[3-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]methyl]-1-methyl-2-oxo-3,4-dihydropyridin-5-yl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
SMILESCN(C)CCN(C)c1ccc(CC2CC(c3cc(F)cc(N4CCc5c(sc6c5CCCC6)C4=O)c3CO)=CN(C)C2=O)nc1
InChIInChI=1S/C35H42FN5O3S/c1-38(2)13-14-39(3)26-10-9-25(37-19-26)16-22-15-23(20-40(4)34(22)43)29-17-24(36)18-31(30(29)21-42)41-12-11-28-27-7-5-6-8-32(27)45-33(28)35(41)44/h9-10,17-20,22,42H,5-8,11-16,21H2,1-4H3
InChIKeyGQICOGGAPJTXET-UHFFFAOYSA-N
XLogP4.92
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.82
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[3-[3-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]methyl]-1-methyl-2-oxo-3,4-dihydropyridin-5-yl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]methyl]-1-methyl-2-oxo-3,4-dihydropyridin-5-yl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?
The IUPAC name of 2-[3-[3-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]methyl]-1-methyl-2-oxo-3,4-dihydropyridin-5-yl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one (CID 147687555) is 2-[3-[3-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]methyl]-1-methyl-2-oxo-3,4-dihydropyridin-5-yl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one.
What is the SMILES notation for 2-[3-[3-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]methyl]-1-methyl-2-oxo-3,4-dihydropyridin-5-yl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?
The canonical SMILES for 2-[3-[3-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]methyl]-1-methyl-2-oxo-3,4-dihydropyridin-5-yl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one is CN(C)CCN(C)c1ccc(CC2CC(c3cc(F)cc(N4CCc5c(sc6c5CCCC6)C4=O)c3CO)=CN(C)C2=O)nc1.
What is the InChIKey of 2-[3-[3-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]methyl]-1-methyl-2-oxo-3,4-dihydropyridin-5-yl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?
The InChIKey is GQICOGGAPJTXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42FN5O3S/c1-38(2)13-14-39(3)26-10-9-25(37-19-26)16-22-15-23(20-40(4)34(22)43)29-17-24(36)18-31(30(29)21-42)41-12-11-28-27-7-5-6-8-32(27)45-33(28)35(41)44/h9-10,17-20,22,42H,5-8,11-16,21H2,1-4H3.
What are the key properties of 2-[3-[3-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]methyl]-1-methyl-2-oxo-3,4-dihydropyridin-5-yl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?
2-[3-[3-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]methyl]-1-methyl-2-oxo-3,4-dihydropyridin-5-yl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one has a molecular weight of 631.82 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]methyl]-1-methyl-2-oxo-3,4-dihydropyridin-5-yl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one is sourced from PubChem (CID 147687555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).