4-[4-(1-benzothiophen-7-ylmethoxy)-3-methoxyphenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one

C23H20N2O3S — CID 167638602

IUPAC4-[4-(1-benzothiophen-7-ylmethoxy)-3-methoxyphenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one
SMILESCOc1cc(C2CC(=O)NC3=NCC=C32)ccc1OCc1cccc2ccsc12
InChIInChI=1S/C23H20N2O3S/c1-27-20-11-15(18-12-21(26)25-23-17(18)7-9-24-23)5-6-19(20)28-13-16-4-2-3-14-8-10-29-22(14)16/h2-8,10-11,18H,9,12-13H2,1H3,(H,24,25,26)
InChIKeyOVNPZSNDSBEHGQ-UHFFFAOYSA-N
MW404.49 g/mol
LogP4.43
Rot. Bonds5

About 4-[4-(1-benzothiophen-7-ylmethoxy)-3-methoxyphenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one

4-[4-(1-benzothiophen-7-ylmethoxy)-3-methoxyphenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one (PubChem CID 167638602) has the molecular formula C23H20N2O3S and a molecular weight of 404.49 g/mol. Its IUPAC name is 4-[4-(1-benzothiophen-7-ylmethoxy)-3-methoxyphenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one.

Molecular Properties

Compound Name4-[4-(1-benzothiophen-7-ylmethoxy)-3-methoxyphenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one
PubChem CID167638602
Molecular FormulaC23H20N2O3S
Molecular Weight404.49 g/mol
Exact Mass404.12
IUPAC Name4-[4-(1-benzothiophen-7-ylmethoxy)-3-methoxyphenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one
SMILESCOc1cc(C2CC(=O)NC3=NCC=C32)ccc1OCc1cccc2ccsc12
InChIInChI=1S/C23H20N2O3S/c1-27-20-11-15(18-12-21(26)25-23-17(18)7-9-24-23)5-6-19(20)28-13-16-4-2-3-14-8-10-29-22(14)16/h2-8,10-11,18H,9,12-13H2,1H3,(H,24,25,26)
InChIKeyOVNPZSNDSBEHGQ-UHFFFAOYSA-N
XLogP4.43
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[(2-bromophenyl)methoxy]-3-methoxyphenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one
CID 167622210
4-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one
CID 167614904
4-[[2-methoxy-4-(6-oxo-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-4-yl)phenoxy]methyl]-3-(trifluoromethyl)benzaldehyde
CID 167666125
2-[4-[[2-methoxy-4-(6-oxo-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-4-yl)phenoxy]methyl]-3-(trifluoromethyl)phenyl]acetonitrile
CID 167638180
4-[4-[[4-(3-hydroxyprop-1-ynyl)-2-(trifluoromethyl)phenoxy]methyl]-3-methoxyphenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one
CID 167649931
4-[4-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethoxy)phenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one
CID 167589958
(7S)-2-amino-7-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
CID 42587835
(5S)-5-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-methyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135577649
methyl 2-[[2-methoxy-4-(6-oxo-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-4-yl)phenoxy]methyl]benzoate
CID 163216602
4-[3-methoxy-4-(pyridin-2-ylmethoxy)phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
CID 163216555
7-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-2,4,6,7-tetrahydrotriazolo[4,5-b]pyridin-5-one
CID 155466560
2-amino-7-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
CID 42654149

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-benzothiophen-7-ylmethoxy)-3-methoxyphenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one?
The IUPAC name of 4-[4-(1-benzothiophen-7-ylmethoxy)-3-methoxyphenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one (CID 167638602) is 4-[4-(1-benzothiophen-7-ylmethoxy)-3-methoxyphenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one.
What is the SMILES notation for 4-[4-(1-benzothiophen-7-ylmethoxy)-3-methoxyphenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one?
The canonical SMILES for 4-[4-(1-benzothiophen-7-ylmethoxy)-3-methoxyphenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one is COc1cc(C2CC(=O)NC3=NCC=C32)ccc1OCc1cccc2ccsc12.
What is the InChIKey of 4-[4-(1-benzothiophen-7-ylmethoxy)-3-methoxyphenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one?
The InChIKey is OVNPZSNDSBEHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3S/c1-27-20-11-15(18-12-21(26)25-23-17(18)7-9-24-23)5-6-19(20)28-13-16-4-2-3-14-8-10-29-22(14)16/h2-8,10-11,18H,9,12-13H2,1H3,(H,24,25,26).
What are the key properties of 4-[4-(1-benzothiophen-7-ylmethoxy)-3-methoxyphenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one?
4-[4-(1-benzothiophen-7-ylmethoxy)-3-methoxyphenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one has a molecular weight of 404.49 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-benzothiophen-7-ylmethoxy)-3-methoxyphenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one is sourced from PubChem (CID 167638602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).