[1-[2-methoxy-5-[4-[2-(methylamino)ethoxy]phenyl]thieno[3,2-b]pyridin-7-yl]pyrrolidin-3-yl]methanol

C22H27N3O3S — CID 177173042

IUPAC[1-[2-methoxy-5-[4-[2-(methylamino)ethoxy]phenyl]thieno[3,2-b]pyridin-7-yl]pyrrolidin-3-yl]methanol
SMILESCNCCOc1ccc(-c2cc(N3CCC(CO)C3)c3sc(OC)cc3n2)cc1
InChIInChI=1S/C22H27N3O3S/c1-23-8-10-28-17-5-3-16(4-6-17)18-11-20(25-9-7-15(13-25)14-26)22-19(24-18)12-21(27-2)29-22/h3-6,11-12,15,23,26H,7-10,13-14H2,1-2H3
InChIKeyQBHPVXSJVAOXRA-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.39
Rot. Bonds8

About [1-[2-methoxy-5-[4-[2-(methylamino)ethoxy]phenyl]thieno[3,2-b]pyridin-7-yl]pyrrolidin-3-yl]methanol

[1-[2-methoxy-5-[4-[2-(methylamino)ethoxy]phenyl]thieno[3,2-b]pyridin-7-yl]pyrrolidin-3-yl]methanol (PubChem CID 177173042) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is [1-[2-methoxy-5-[4-[2-(methylamino)ethoxy]phenyl]thieno[3,2-b]pyridin-7-yl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[2-methoxy-5-[4-[2-(methylamino)ethoxy]phenyl]thieno[3,2-b]pyridin-7-yl]pyrrolidin-3-yl]methanol
PubChem CID177173042
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name[1-[2-methoxy-5-[4-[2-(methylamino)ethoxy]phenyl]thieno[3,2-b]pyridin-7-yl]pyrrolidin-3-yl]methanol
SMILESCNCCOc1ccc(-c2cc(N3CCC(CO)C3)c3sc(OC)cc3n2)cc1
InChIInChI=1S/C22H27N3O3S/c1-23-8-10-28-17-5-3-16(4-6-17)18-11-20(25-9-7-15(13-25)14-26)22-19(24-18)12-21(27-2)29-22/h3-6,11-12,15,23,26H,7-10,13-14H2,1-2H3
InChIKeyQBHPVXSJVAOXRA-UHFFFAOYSA-N
XLogP3.39
TPSA66.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[4-[7-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxythieno[3,2-b]pyridin-5-yl]phenoxy]ethyl]-N-methylcarbamate
CID 177172770
2-[1-[7-methoxy-2-[4-[2-(methylamino)ethoxy]phenyl]quinolin-4-yl]pyrrolidin-3-yl]ethanamine
CID 177173642
1-[2-(dimethylamino)-5-[4-[2-(methylamino)ethoxy]phenyl]thieno[3,2-b]pyridin-7-yl]-N,N-dimethylpyrrolidine-3-carboxamide;molecular hydrogen
CID 177172767
N-cyclopropyl-1-[7-methoxy-2-[4-[2-(methylamino)ethoxy]phenyl]quinolin-4-yl]pyrrolidine-3-carboxamide
CID 177174261
(3S)-N-ethyl-1-[7-methoxy-2-[4-[2-(methylamino)ethoxy]phenyl]quinolin-4-yl]pyrrolidine-3-carboxamide
CID 177173980
[1-[7-methoxy-2-[4-[2-(methylamino)ethoxy]phenyl]quinolin-4-yl]pyrrolidin-3-yl] N-methylcarbamate
CID 177173899
tert-butyl 4-[4-[7-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylthieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
CID 177173027
2-[4-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-6-fluoro-7-methoxyquinolin-2-yl]phenoxy]-N-methylethanamine;ethane;molecular hydrogen
CID 177173416
2-[4-[4-(1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-e]thiazin-6-yl)-7-methoxyquinolin-2-yl]phenoxy]-N-methylethanamine
CID 177173813
2-[4-[4-(2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl)-6-fluoro-7-methoxyquinolin-2-yl]phenoxy]-N-methylethanamine
CID 177173172
[1-[2-[6-(azetidin-1-yl)-3-pyridinyl]-6-fluoro-7-methoxyquinolin-4-yl]pyrrolidin-3-yl]methanol
CID 177174104
1-[7-methoxy-2-[4-[2-(methylamino)propoxy]phenyl]quinolin-4-yl]-N-methylpyrrolidine-3-carboxamide
CID 177173211

Frequently Asked Questions

What is the IUPAC name of [1-[2-methoxy-5-[4-[2-(methylamino)ethoxy]phenyl]thieno[3,2-b]pyridin-7-yl]pyrrolidin-3-yl]methanol?
The IUPAC name of [1-[2-methoxy-5-[4-[2-(methylamino)ethoxy]phenyl]thieno[3,2-b]pyridin-7-yl]pyrrolidin-3-yl]methanol (CID 177173042) is [1-[2-methoxy-5-[4-[2-(methylamino)ethoxy]phenyl]thieno[3,2-b]pyridin-7-yl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [1-[2-methoxy-5-[4-[2-(methylamino)ethoxy]phenyl]thieno[3,2-b]pyridin-7-yl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [1-[2-methoxy-5-[4-[2-(methylamino)ethoxy]phenyl]thieno[3,2-b]pyridin-7-yl]pyrrolidin-3-yl]methanol is CNCCOc1ccc(-c2cc(N3CCC(CO)C3)c3sc(OC)cc3n2)cc1.
What is the InChIKey of [1-[2-methoxy-5-[4-[2-(methylamino)ethoxy]phenyl]thieno[3,2-b]pyridin-7-yl]pyrrolidin-3-yl]methanol?
The InChIKey is QBHPVXSJVAOXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-23-8-10-28-17-5-3-16(4-6-17)18-11-20(25-9-7-15(13-25)14-26)22-19(24-18)12-21(27-2)29-22/h3-6,11-12,15,23,26H,7-10,13-14H2,1-2H3.
What are the key properties of [1-[2-methoxy-5-[4-[2-(methylamino)ethoxy]phenyl]thieno[3,2-b]pyridin-7-yl]pyrrolidin-3-yl]methanol?
[1-[2-methoxy-5-[4-[2-(methylamino)ethoxy]phenyl]thieno[3,2-b]pyridin-7-yl]pyrrolidin-3-yl]methanol has a molecular weight of 413.54 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-methoxy-5-[4-[2-(methylamino)ethoxy]phenyl]thieno[3,2-b]pyridin-7-yl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 177173042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).