N-(3-methoxyphenyl)-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide

C17H21N2O2S+ — CID 8999717

IUPACN-(3-methoxyphenyl)-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
SMILESCOc1cccc(NC(=O)C[NH+]2CCc3sccc3[C@@H]2C)c1
InChIInChI=1S/C17H20N2O2S/c1-12-15-7-9-22-16(15)6-8-19(12)11-17(20)18-13-4-3-5-14(10-13)21-2/h3-5,7,9-10,12H,6,8,11H2,1-2H3,(H,18,20)/p+1/t12-/m0/s1
InChIKeyDPMYVPMXZGWADS-LBPRGKRZSA-O
MW317.43 g/mol
LogP1.90
Rot. Bonds4

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

N-(3-methoxyphenyl)-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide (PubChem CID 8999717) has the molecular formula C17H21N2O2S+ and a molecular weight of 317.43 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
PubChem CID8999717
Molecular FormulaC17H21N2O2S+
Molecular Weight317.43 g/mol
Exact Mass317.13
IUPAC NameN-(3-methoxyphenyl)-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
SMILESCOc1cccc(NC(=O)C[NH+]2CCc3sccc3[C@@H]2C)c1
InChIInChI=1S/C17H20N2O2S/c1-12-15-7-9-22-16(15)6-8-19(12)11-17(20)18-13-4-3-5-14(10-13)21-2/h3-5,7,9-10,12H,6,8,11H2,1-2H3,(H,18,20)/p+1/t12-/m0/s1
InChIKeyDPMYVPMXZGWADS-LBPRGKRZSA-O
XLogP1.90
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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
N-(3,5-dimethylphenyl)-2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 8999842
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-(2,3-dichlorophenyl)-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 8999932
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
N-(2-acetylphenyl)-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9000226
N-(3-cyanophenyl)-2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9002056
N-(3-acetylphenyl)-2-[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]acetamide
CID 7097141
2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 8999883
2-(azocan-1-ium-1-yl)-N-(3-methoxyphenyl)acetamide
CID 8583684
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
N-(1-adamantyl)-2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 8999709

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide?
The IUPAC name of N-(3-methoxyphenyl)-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide (CID 8999717) is N-(3-methoxyphenyl)-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide.
What is the SMILES notation for N-(3-methoxyphenyl)-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide?
The canonical SMILES for N-(3-methoxyphenyl)-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide is COc1cccc(NC(=O)C[NH+]2CCc3sccc3[C@@H]2C)c1.
What is the InChIKey of N-(3-methoxyphenyl)-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide?
The InChIKey is DPMYVPMXZGWADS-LBPRGKRZSA-O. The full InChI is InChI=1S/C17H20N2O2S/c1-12-15-7-9-22-16(15)6-8-19(12)11-17(20)18-13-4-3-5-14(10-13)21-2/h3-5,7,9-10,12H,6,8,11H2,1-2H3,(H,18,20)/p+1/t12-/m0/s1.
What are the key properties of N-(3-methoxyphenyl)-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide?
N-(3-methoxyphenyl)-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide has a molecular weight of 317.43 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide is sourced from PubChem (CID 8999717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).