4-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-N-methyl-N-(pyridin-1-ium-3-ylmethyl)benzamide chloride

C31H26Cl2N2O2S — CID 162305831

IUPAC4-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-N-methyl-N-(pyridin-1-ium-3-ylmethyl)benzamide chloride
SMILESCN(Cc1ccc[nH+]c1)C(=O)c1ccc(-c2sccc2-c2cc(Cl)ccc2OCc2ccccc2)cc1.[Cl-]
InChIInChI=1S/C31H25ClN2O2S.ClH/c1-34(20-23-8-5-16-33-19-23)31(35)25-11-9-24(10-12-25)30-27(15-17-37-30)28-18-26(32)13-14-29(28)36-21-22-6-3-2-4-7-22;/h2-19H,20-21H2,1H3;1H
InChIKeyQGEYFCZPQNWRBC-UHFFFAOYSA-N
MW561.53 g/mol
LogP4.40
Rot. Bonds8

About 4-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-N-methyl-N-(pyridin-1-ium-3-ylmethyl)benzamide chloride

4-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-N-methyl-N-(pyridin-1-ium-3-ylmethyl)benzamide chloride (PubChem CID 162305831) has the molecular formula C31H26Cl2N2O2S and a molecular weight of 561.53 g/mol. Its IUPAC name is 4-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-N-methyl-N-(pyridin-1-ium-3-ylmethyl)benzamide chloride.

Molecular Properties

Compound Name4-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-N-methyl-N-(pyridin-1-ium-3-ylmethyl)benzamide chloride
PubChem CID162305831
Molecular FormulaC31H26Cl2N2O2S
Molecular Weight561.53 g/mol
Exact Mass560.11
IUPAC Name4-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-N-methyl-N-(pyridin-1-ium-3-ylmethyl)benzamide chloride
SMILESCN(Cc1ccc[nH+]c1)C(=O)c1ccc(-c2sccc2-c2cc(Cl)ccc2OCc2ccccc2)cc1.[Cl-]
InChIInChI=1S/C31H25ClN2O2S.ClH/c1-34(20-23-8-5-16-33-19-23)31(35)25-11-9-24(10-12-25)30-27(15-17-37-30)28-18-26(32)13-14-29(28)36-21-22-6-3-2-4-7-22;/h2-19H,20-21H2,1H3;1H
InChIKeyQGEYFCZPQNWRBC-UHFFFAOYSA-N
XLogP4.40
TPSA43.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.53
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]pyridine-3-carboxylate
CID 18718074
3-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]pyridine
CID 91231900
N-[4-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]-N-(pyridin-3-ylmethyl)formamide
CID 22620216
sodium 4-[3-(2-phenylmethoxyphenyl)thiophen-2-yl]benzoate
CID 23679676
sodium 5-[3-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene
CID 23684407
N-[(3-chlorophenyl)methyl]-3-ethoxy-N-methyl-4-(pyridin-4-ylmethoxy)benzamide
CID 55557724
4-[3-(5-methylsulfanyl-2-phenylmethoxyphenyl)thiophen-2-yl]-N-thiophen-2-ylsulfinylbenzamide
CID 142117306
N-benzyl-4-[4-(2-phenylmethoxyphenyl)thiophen-3-yl]benzamide;3-[3-[2-[(4-carboxylatophenyl)methoxy]-5-chlorophenyl]thiophen-2-yl]benzoate;4-[[2-[2-(4-carboxylatophenyl)thiophen-3-yl]-4-chlorophenoxy]methyl]benzoate;4-[3-[5-chloro-2-[[4-(difluoromethoxy)phenyl]methoxy]phenyl]thiophen-2-yl]-3-methylbenzoate
CID 90915655
1-[5-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]pyridin-1-ium-3-yl]-2,2,2-trifluoroethanol chloride
CID 160603869
4-[(4-chlorophenyl)methoxy]-3-methoxy-N-methyl-N-(pyridin-2-ylmethyl)benzamide
CID 55958016
3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylphenyl]benzoate
CID 91900458
5-chloro-N,N-diethyl-2-phenylmethoxybenzamide
CID 8799985

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-N-methyl-N-(pyridin-1-ium-3-ylmethyl)benzamide chloride?
The IUPAC name of 4-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-N-methyl-N-(pyridin-1-ium-3-ylmethyl)benzamide chloride (CID 162305831) is 4-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-N-methyl-N-(pyridin-1-ium-3-ylmethyl)benzamide chloride.
What is the SMILES notation for 4-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-N-methyl-N-(pyridin-1-ium-3-ylmethyl)benzamide chloride?
The canonical SMILES for 4-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-N-methyl-N-(pyridin-1-ium-3-ylmethyl)benzamide chloride is CN(Cc1ccc[nH+]c1)C(=O)c1ccc(-c2sccc2-c2cc(Cl)ccc2OCc2ccccc2)cc1.[Cl-].
What is the InChIKey of 4-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-N-methyl-N-(pyridin-1-ium-3-ylmethyl)benzamide chloride?
The InChIKey is QGEYFCZPQNWRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClN2O2S.ClH/c1-34(20-23-8-5-16-33-19-23)31(35)25-11-9-24(10-12-25)30-27(15-17-37-30)28-18-26(32)13-14-29(28)36-21-22-6-3-2-4-7-22;/h2-19H,20-21H2,1H3;1H.
What are the key properties of 4-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-N-methyl-N-(pyridin-1-ium-3-ylmethyl)benzamide chloride?
4-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-N-methyl-N-(pyridin-1-ium-3-ylmethyl)benzamide chloride has a molecular weight of 561.53 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-N-methyl-N-(pyridin-1-ium-3-ylmethyl)benzamide chloride is sourced from PubChem (CID 162305831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).