6-(hydroxymethyl)-8-methyl-9-[4-[1-(methylamino)propan-2-yl]phenyl]-5H-thieno[2,3-c][1,7]naphthyridin-4-one

C22H23N3O2S — CID 171549580

IUPAC6-(hydroxymethyl)-8-methyl-9-[4-[1-(methylamino)propan-2-yl]phenyl]-5H-thieno[2,3-c][1,7]naphthyridin-4-one
SMILESCNCC(C)c1ccc(-c2c(C)nc(CO)c3[nH]c(=O)c4sccc4c23)cc1
InChIInChI=1S/C22H23N3O2S/c1-12(10-23-3)14-4-6-15(7-5-14)18-13(2)24-17(11-26)20-19(18)16-8-9-28-21(16)22(27)25-20/h4-9,12,23,26H,10-11H2,1-3H3,(H,25,27)
InChIKeyWLAFRMGFBVCZOG-UHFFFAOYSA-N
MW393.51 g/mol
LogP3.93
Rot. Bonds5

About 6-(hydroxymethyl)-8-methyl-9-[4-[1-(methylamino)propan-2-yl]phenyl]-5H-thieno[2,3-c][1,7]naphthyridin-4-one

6-(hydroxymethyl)-8-methyl-9-[4-[1-(methylamino)propan-2-yl]phenyl]-5H-thieno[2,3-c][1,7]naphthyridin-4-one (PubChem CID 171549580) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is 6-(hydroxymethyl)-8-methyl-9-[4-[1-(methylamino)propan-2-yl]phenyl]-5H-thieno[2,3-c][1,7]naphthyridin-4-one.

Molecular Properties

Compound Name6-(hydroxymethyl)-8-methyl-9-[4-[1-(methylamino)propan-2-yl]phenyl]-5H-thieno[2,3-c][1,7]naphthyridin-4-one
PubChem CID171549580
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name6-(hydroxymethyl)-8-methyl-9-[4-[1-(methylamino)propan-2-yl]phenyl]-5H-thieno[2,3-c][1,7]naphthyridin-4-one
SMILESCNCC(C)c1ccc(-c2c(C)nc(CO)c3[nH]c(=O)c4sccc4c23)cc1
InChIInChI=1S/C22H23N3O2S/c1-12(10-23-3)14-4-6-15(7-5-14)18-13(2)24-17(11-26)20-19(18)16-8-9-28-21(16)22(27)25-20/h4-9,12,23,26H,10-11H2,1-3H3,(H,25,27)
InChIKeyWLAFRMGFBVCZOG-UHFFFAOYSA-N
XLogP3.93
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

9-[3-fluoro-4-[1-(methylamino)propan-2-yl]phenyl]-8-(hydroxymethyl)-6-methyl-5H-thieno[2,3-c]quinolin-4-one;hydrochloride
CID 159562907
9-[4-[(2R)-1-amino-3-fluoropropan-2-yl]phenyl]-6,8-dimethyl-5H-thieno[2,3-c][1,7]naphthyridin-4-one
CID 171549904
9-[4-(1-aminopropan-2-yl)phenyl]-6-chloro-8-methoxy-5H-thieno[2,3-c][1,7]naphthyridin-4-one
CID 171549969
9-[4-(1-aminoethyl)phenyl]-8-hydroxy-6-(hydroxymethyl)-5H-thieno[2,3-c]quinolin-4-one
CID 67448029
tert-butyl N-[2-[4-(6-chloro-8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propyl]carbamate
CID 67450206
9-[4-[4-(dimethylamino)butan-2-yl]phenyl]-8-methoxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one
CID 67450415
9-[4-(1-aminoethyl)phenyl]-8-hydroxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one
CID 67446610
9-[4-[(1R)-1-aminoethyl]phenyl]-8-hydroxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one;hydrochloride
CID 118234948
6-chloro-9-[4-[1-(diethylamino)propan-2-yl]phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one
CID 67450201
tert-butyl N-[2-[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propyl]carbamate
CID 67448652
9-[4-[(2R)-1-aminopropan-2-yl]phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one
CID 67448290
2-[4-(2-fluoro-8-methoxy-6-methyl-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propylcarbamic acid
CID 118194188

Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-8-methyl-9-[4-[1-(methylamino)propan-2-yl]phenyl]-5H-thieno[2,3-c][1,7]naphthyridin-4-one?
The IUPAC name of 6-(hydroxymethyl)-8-methyl-9-[4-[1-(methylamino)propan-2-yl]phenyl]-5H-thieno[2,3-c][1,7]naphthyridin-4-one (CID 171549580) is 6-(hydroxymethyl)-8-methyl-9-[4-[1-(methylamino)propan-2-yl]phenyl]-5H-thieno[2,3-c][1,7]naphthyridin-4-one.
What is the SMILES notation for 6-(hydroxymethyl)-8-methyl-9-[4-[1-(methylamino)propan-2-yl]phenyl]-5H-thieno[2,3-c][1,7]naphthyridin-4-one?
The canonical SMILES for 6-(hydroxymethyl)-8-methyl-9-[4-[1-(methylamino)propan-2-yl]phenyl]-5H-thieno[2,3-c][1,7]naphthyridin-4-one is CNCC(C)c1ccc(-c2c(C)nc(CO)c3[nH]c(=O)c4sccc4c23)cc1.
What is the InChIKey of 6-(hydroxymethyl)-8-methyl-9-[4-[1-(methylamino)propan-2-yl]phenyl]-5H-thieno[2,3-c][1,7]naphthyridin-4-one?
The InChIKey is WLAFRMGFBVCZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-12(10-23-3)14-4-6-15(7-5-14)18-13(2)24-17(11-26)20-19(18)16-8-9-28-21(16)22(27)25-20/h4-9,12,23,26H,10-11H2,1-3H3,(H,25,27).
What are the key properties of 6-(hydroxymethyl)-8-methyl-9-[4-[1-(methylamino)propan-2-yl]phenyl]-5H-thieno[2,3-c][1,7]naphthyridin-4-one?
6-(hydroxymethyl)-8-methyl-9-[4-[1-(methylamino)propan-2-yl]phenyl]-5H-thieno[2,3-c][1,7]naphthyridin-4-one has a molecular weight of 393.51 g/mol, XLogP of 3.93, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-8-methyl-9-[4-[1-(methylamino)propan-2-yl]phenyl]-5H-thieno[2,3-c][1,7]naphthyridin-4-one is sourced from PubChem (CID 171549580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).