methyl 4-methyl-2-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]quinoline-3-carboxylate

C21H23N2O2S+ — CID 9000659

IUPACmethyl 4-methyl-2-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]quinoline-3-carboxylate
SMILESCOC(=O)c1c(C[NH+]2CCc3sccc3[C@@H]2C)nc2ccccc2c1C
InChIInChI=1S/C21H22N2O2S/c1-13-15-6-4-5-7-17(15)22-18(20(13)21(24)25-3)12-23-10-8-19-16(14(23)2)9-11-26-19/h4-7,9,11,14H,8,10,12H2,1-3H3/p+1/t14-/m0/s1
InChIKeyNHDJBMYQIJXZAY-AWEZNQCLSA-O
MW367.49 g/mol
LogP3.09
Rot. Bonds3

About methyl 4-methyl-2-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]quinoline-3-carboxylate

methyl 4-methyl-2-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]quinoline-3-carboxylate (PubChem CID 9000659) has the molecular formula C21H23N2O2S+ and a molecular weight of 367.49 g/mol. Its IUPAC name is methyl 4-methyl-2-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]quinoline-3-carboxylate
PubChem CID9000659
Molecular FormulaC21H23N2O2S+
Molecular Weight367.49 g/mol
Exact Mass367.15
IUPAC Namemethyl 4-methyl-2-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]quinoline-3-carboxylate
SMILESCOC(=O)c1c(C[NH+]2CCc3sccc3[C@@H]2C)nc2ccccc2c1C
InChIInChI=1S/C21H22N2O2S/c1-13-15-6-4-5-7-17(15)22-18(20(13)21(24)25-3)12-23-10-8-19-16(14(23)2)9-11-26-19/h4-7,9,11,14H,8,10,12H2,1-3H3/p+1/t14-/m0/s1
InChIKeyNHDJBMYQIJXZAY-AWEZNQCLSA-O
XLogP3.09
TPSA43.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-methyl-2-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]quinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-methyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinoline-3-carboxylate
CID 8595371
methyl 2-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-4-methylquinoline-3-carboxylate
CID 8540042
methyl 2-(azocan-1-ylmethyl)-4-methylquinoline-3-carboxylate
CID 8679831
dimethyl 5-[[2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]benzene-1,3-dicarboxylate
CID 9000301
2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 8999883
ethyl 2-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-4-methylquinoline-3-carboxylate
CID 8899381
(3-methoxycarbonyl-4-methylquinolin-2-yl)methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 8864831
methyl 2-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]-4-methylquinoline-3-carboxylate
CID 8694980
methyl 2-[(2-fluorobenzoyl)oxymethyl]-4-methylquinoline-3-carboxylate
CID 8603013
benzyl 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 18144423
N-(3-methoxyphenyl)-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 8999717
methyl 2-[[2-(2-methoxyphenyl)acetyl]oxymethyl]-4-methylquinoline-3-carboxylate
CID 18225715

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]quinoline-3-carboxylate?
The IUPAC name of methyl 4-methyl-2-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]quinoline-3-carboxylate (CID 9000659) is methyl 4-methyl-2-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]quinoline-3-carboxylate.
What is the SMILES notation for methyl 4-methyl-2-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]quinoline-3-carboxylate?
The canonical SMILES for methyl 4-methyl-2-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]quinoline-3-carboxylate is COC(=O)c1c(C[NH+]2CCc3sccc3[C@@H]2C)nc2ccccc2c1C.
What is the InChIKey of methyl 4-methyl-2-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]quinoline-3-carboxylate?
The InChIKey is NHDJBMYQIJXZAY-AWEZNQCLSA-O. The full InChI is InChI=1S/C21H22N2O2S/c1-13-15-6-4-5-7-17(15)22-18(20(13)21(24)25-3)12-23-10-8-19-16(14(23)2)9-11-26-19/h4-7,9,11,14H,8,10,12H2,1-3H3/p+1/t14-/m0/s1.
What are the key properties of methyl 4-methyl-2-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]quinoline-3-carboxylate?
methyl 4-methyl-2-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]quinoline-3-carboxylate has a molecular weight of 367.49 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]quinoline-3-carboxylate is sourced from PubChem (CID 9000659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).