4-[3-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-methylphenyl]thiophen-2-yl]-N-(pyridin-1-ium-3-ylmethyl)benzamide

C31H25ClFN2O2S+ — CID 18718115

IUPAC4-[3-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-methylphenyl]thiophen-2-yl]-N-(pyridin-1-ium-3-ylmethyl)benzamide
SMILESCc1ccc(OCc2ccc(F)cc2Cl)c(-c2ccsc2-c2ccc(C(=O)NCc3ccc[nH+]c3)cc2)c1
InChIInChI=1S/C31H24ClFN2O2S/c1-20-4-11-29(37-19-24-9-10-25(33)16-28(24)32)27(15-20)26-12-14-38-30(26)22-5-7-23(8-6-22)31(36)35-18-21-3-2-13-34-17-21/h2-17H,18-19H2,1H3,(H,35,36)/p+1
InChIKeyQDCKAZRZCJANFB-UHFFFAOYSA-O
MW544.07 g/mol
LogP7.51
Rot. Bonds8

About 4-[3-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-methylphenyl]thiophen-2-yl]-N-(pyridin-1-ium-3-ylmethyl)benzamide

4-[3-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-methylphenyl]thiophen-2-yl]-N-(pyridin-1-ium-3-ylmethyl)benzamide (PubChem CID 18718115) has the molecular formula C31H25ClFN2O2S+ and a molecular weight of 544.07 g/mol. Its IUPAC name is 4-[3-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-methylphenyl]thiophen-2-yl]-N-(pyridin-1-ium-3-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[3-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-methylphenyl]thiophen-2-yl]-N-(pyridin-1-ium-3-ylmethyl)benzamide
PubChem CID18718115
Molecular FormulaC31H25ClFN2O2S+
Molecular Weight544.07 g/mol
Exact Mass543.13
IUPAC Name4-[3-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-methylphenyl]thiophen-2-yl]-N-(pyridin-1-ium-3-ylmethyl)benzamide
SMILESCc1ccc(OCc2ccc(F)cc2Cl)c(-c2ccsc2-c2ccc(C(=O)NCc3ccc[nH+]c3)cc2)c1
InChIInChI=1S/C31H24ClFN2O2S/c1-20-4-11-29(37-19-24-9-10-25(33)16-28(24)32)27(15-20)26-12-14-38-30(26)22-5-7-23(8-6-22)31(36)35-18-21-3-2-13-34-17-21/h2-17H,18-19H2,1H3,(H,35,36)/p+1
InChIKeyQDCKAZRZCJANFB-UHFFFAOYSA-O
XLogP7.51
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.07
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-methylphenyl]thiophen-2-yl]-N-(pyridin-1-ium-3-ylmethyl)benzamide?
The IUPAC name of 4-[3-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-methylphenyl]thiophen-2-yl]-N-(pyridin-1-ium-3-ylmethyl)benzamide (CID 18718115) is 4-[3-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-methylphenyl]thiophen-2-yl]-N-(pyridin-1-ium-3-ylmethyl)benzamide.
What is the SMILES notation for 4-[3-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-methylphenyl]thiophen-2-yl]-N-(pyridin-1-ium-3-ylmethyl)benzamide?
The canonical SMILES for 4-[3-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-methylphenyl]thiophen-2-yl]-N-(pyridin-1-ium-3-ylmethyl)benzamide is Cc1ccc(OCc2ccc(F)cc2Cl)c(-c2ccsc2-c2ccc(C(=O)NCc3ccc[nH+]c3)cc2)c1.
What is the InChIKey of 4-[3-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-methylphenyl]thiophen-2-yl]-N-(pyridin-1-ium-3-ylmethyl)benzamide?
The InChIKey is QDCKAZRZCJANFB-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H24ClFN2O2S/c1-20-4-11-29(37-19-24-9-10-25(33)16-28(24)32)27(15-20)26-12-14-38-30(26)22-5-7-23(8-6-22)31(36)35-18-21-3-2-13-34-17-21/h2-17H,18-19H2,1H3,(H,35,36)/p+1.
What are the key properties of 4-[3-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-methylphenyl]thiophen-2-yl]-N-(pyridin-1-ium-3-ylmethyl)benzamide?
4-[3-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-methylphenyl]thiophen-2-yl]-N-(pyridin-1-ium-3-ylmethyl)benzamide has a molecular weight of 544.07 g/mol, XLogP of 7.51, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-methylphenyl]thiophen-2-yl]-N-(pyridin-1-ium-3-ylmethyl)benzamide is sourced from PubChem (CID 18718115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).