(4S)-4-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]azepane-1-carboxylic acid

C24H26ClN3O3S — CID 170428946

IUPAC(4S)-4-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]azepane-1-carboxylic acid
SMILESO=C(O)N1CCC[C@H](N2CCCc3cc(Cl)cc(-c4ccnc5cc(CO)sc45)c32)CC1
InChIInChI=1S/C24H26ClN3O3S/c25-16-11-15-3-1-9-28(17-4-2-8-27(10-6-17)24(30)31)22(15)20(12-16)19-5-7-26-21-13-18(14-29)32-23(19)21/h5,7,11-13,17,29H,1-4,6,8-10,14H2,(H,30,31)/t17-/m0/s1
InChIKeyGVZAYDLUDGSQQW-KRWDZBQOSA-N
MW472.01 g/mol
LogP5.39
Rot. Bonds3

About (4S)-4-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]azepane-1-carboxylic acid

(4S)-4-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]azepane-1-carboxylic acid (PubChem CID 170428946) has the molecular formula C24H26ClN3O3S and a molecular weight of 472.01 g/mol. Its IUPAC name is (4S)-4-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]azepane-1-carboxylic acid.

Molecular Properties

Compound Name(4S)-4-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]azepane-1-carboxylic acid
PubChem CID170428946
Molecular FormulaC24H26ClN3O3S
Molecular Weight472.01 g/mol
Exact Mass471.14
IUPAC Name(4S)-4-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]azepane-1-carboxylic acid
SMILESO=C(O)N1CCC[C@H](N2CCCc3cc(Cl)cc(-c4ccnc5cc(CO)sc45)c32)CC1
InChIInChI=1S/C24H26ClN3O3S/c25-16-11-15-3-1-9-28(17-4-2-8-27(10-6-17)24(30)31)22(15)20(12-16)19-5-7-26-21-13-18(14-29)32-23(19)21/h5,7,11-13,17,29H,1-4,6,8-10,14H2,(H,30,31)/t17-/m0/s1
InChIKeyGVZAYDLUDGSQQW-KRWDZBQOSA-N
XLogP5.39
TPSA76.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.01
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4S)-4-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]azepane-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl (4S)-4-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]azepane-1-carboxylate
CID 164871605
tert-butyl (3S)-3-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate
CID 164871651
tert-butyl 3-[8-[2-(bromomethyl)thieno[3,2-b]pyridin-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-1-yl]azetidine-1-carboxylate
CID 171574939
tert-butyl (2R,4S)-4-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]-2-(methoxymethyl)-2-methylpyrrolidine-1-carboxylate
CID 164871653
1-[[7-[1-[(4S)-azepan-4-yl]-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
CID 164871518
tert-butyl (2S,4S)-4-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 170428973
1-[[7-[6-chloro-1-[(3S)-1-methylpyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione;formic acid
CID 175805694
tert-butyl 3-[8-[2-[(Z)-2-amino-3-[amino(methyl)amino]prop-2-enyl]thieno[3,2-b]pyridin-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate
CID 164871541
(7S)-7-[6-chloro-8-[2-(methylsulfonyloxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]-5-azaspiro[3.4]octane-5-carboxylic acid
CID 170428859
3-[[7-[6-chloro-1-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;formic acid
CID 175805543
tert-butyl (3S)-3-[6-chloro-8-[3-fluoro-2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate
CID 164871891
tert-butyl (2R,4S)-4-[8-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-1-yl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate
CID 171574975

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]azepane-1-carboxylic acid?
The IUPAC name of (4S)-4-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]azepane-1-carboxylic acid (CID 170428946) is (4S)-4-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]azepane-1-carboxylic acid.
What is the SMILES notation for (4S)-4-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]azepane-1-carboxylic acid?
The canonical SMILES for (4S)-4-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]azepane-1-carboxylic acid is O=C(O)N1CCC[C@H](N2CCCc3cc(Cl)cc(-c4ccnc5cc(CO)sc45)c32)CC1.
What is the InChIKey of (4S)-4-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]azepane-1-carboxylic acid?
The InChIKey is GVZAYDLUDGSQQW-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H26ClN3O3S/c25-16-11-15-3-1-9-28(17-4-2-8-27(10-6-17)24(30)31)22(15)20(12-16)19-5-7-26-21-13-18(14-29)32-23(19)21/h5,7,11-13,17,29H,1-4,6,8-10,14H2,(H,30,31)/t17-/m0/s1.
What are the key properties of (4S)-4-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]azepane-1-carboxylic acid?
(4S)-4-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]azepane-1-carboxylic acid has a molecular weight of 472.01 g/mol, XLogP of 5.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]azepane-1-carboxylic acid is sourced from PubChem (CID 170428946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).