N-(3-chloro-2-methylphenyl)-2-[[2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]acetamide

C19H23ClN3O2S+ — CID 9000716

IUPACN-(3-chloro-2-methylphenyl)-2-[[2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]acetamide
SMILESCc1c(Cl)cccc1NC(=O)CNC(=O)C[NH+]1CCc2sccc2[C@H]1C
InChIInChI=1S/C19H22ClN3O2S/c1-12-15(20)4-3-5-16(12)22-18(24)10-21-19(25)11-23-8-6-17-14(13(23)2)7-9-26-17/h3-5,7,9,13H,6,8,10-11H2,1-2H3,(H,21,25)(H,22,24)/p+1/t13-/m1/s1
InChIKeyZUTUMSQEGASQKH-CYBMUJFWSA-O
MW392.93 g/mol
LogP1.97
Rot. Bonds5

About N-(3-chloro-2-methylphenyl)-2-[[2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]acetamide

N-(3-chloro-2-methylphenyl)-2-[[2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]acetamide (PubChem CID 9000716) has the molecular formula C19H23ClN3O2S+ and a molecular weight of 392.93 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-[[2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]acetamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-2-[[2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]acetamide
PubChem CID9000716
Molecular FormulaC19H23ClN3O2S+
Molecular Weight392.93 g/mol
Exact Mass392.12
IUPAC NameN-(3-chloro-2-methylphenyl)-2-[[2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]acetamide
SMILESCc1c(Cl)cccc1NC(=O)CNC(=O)C[NH+]1CCc2sccc2[C@H]1C
InChIInChI=1S/C19H22ClN3O2S/c1-12-15(20)4-3-5-16(12)22-18(24)10-21-19(25)11-23-8-6-17-14(13(23)2)7-9-26-17/h3-5,7,9,13H,6,8,10-11H2,1-2H3,(H,21,25)(H,22,24)/p+1/t13-/m1/s1
InChIKeyZUTUMSQEGASQKH-CYBMUJFWSA-O
XLogP1.97
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.93
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-(3-chloro-2-methylphenyl)-2-[[2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]acetamide with MolForge

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Related Compounds

N-(2,3-dichlorophenyl)-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 8999932
2-[[2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide
CID 9002585
N-(2-acetylphenyl)-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9000226
N-(4-chloro-2-fluorophenyl)-2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 8999938
N-[2,6-di(propan-2-yl)phenyl]-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9000098
N-(3,5-dimethylphenyl)-2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 8999842
2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 8999883
N-(2-chloro-4-methylphenyl)-2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9001884
2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 8999626
N-[2-(2-methoxyphenoxy)ethyl]-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9000748
2-[[2-(4-acetylpiperazin-1-ium-1-yl)acetyl]amino]-N-(3-chloro-2-methylphenyl)acetamide
CID 9033863
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

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-[[2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]acetamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-2-[[2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]acetamide (CID 9000716) is N-(3-chloro-2-methylphenyl)-2-[[2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]acetamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-[[2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]acetamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-[[2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]acetamide is Cc1c(Cl)cccc1NC(=O)CNC(=O)C[NH+]1CCc2sccc2[C@H]1C.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-[[2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]acetamide?
The InChIKey is ZUTUMSQEGASQKH-CYBMUJFWSA-O. The full InChI is InChI=1S/C19H22ClN3O2S/c1-12-15(20)4-3-5-16(12)22-18(24)10-21-19(25)11-23-8-6-17-14(13(23)2)7-9-26-17/h3-5,7,9,13H,6,8,10-11H2,1-2H3,(H,21,25)(H,22,24)/p+1/t13-/m1/s1.
What are the key properties of N-(3-chloro-2-methylphenyl)-2-[[2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]acetamide?
N-(3-chloro-2-methylphenyl)-2-[[2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]acetamide has a molecular weight of 392.93 g/mol, XLogP of 1.97, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-2-[[2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]acetamide is sourced from PubChem (CID 9000716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).