5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]pyridine-3-carboxylate

C23H15ClNO3S- — CID 18718074

IUPAC5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]pyridine-3-carboxylate
SMILESO=C([O-])c1cncc(-c2sccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIInChI=1S/C23H16ClNO3S/c24-18-6-7-21(28-14-15-4-2-1-3-5-15)20(11-18)19-8-9-29-22(19)16-10-17(23(26)27)13-25-12-16/h1-13H,14H2,(H,26,27)/p-1
InChIKeyONFDZOUFCUXZFV-UHFFFAOYSA-M
MW420.90 g/mol
LogP5.07
Rot. Bonds6

About 5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]pyridine-3-carboxylate

5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]pyridine-3-carboxylate (PubChem CID 18718074) has the molecular formula C23H15ClNO3S- and a molecular weight of 420.90 g/mol. Its IUPAC name is 5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Name5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]pyridine-3-carboxylate
PubChem CID18718074
Molecular FormulaC23H15ClNO3S-
Molecular Weight420.90 g/mol
Exact Mass420.05
IUPAC Name5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]pyridine-3-carboxylate
SMILESO=C([O-])c1cncc(-c2sccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIInChI=1S/C23H16ClNO3S/c24-18-6-7-21(28-14-15-4-2-1-3-5-15)20(11-18)19-8-9-29-22(19)16-10-17(23(26)27)13-25-12-16/h1-13H,14H2,(H,26,27)/p-1
InChIKeyONFDZOUFCUXZFV-UHFFFAOYSA-M
XLogP5.07
TPSA62.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.90
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]pyridine
CID 91231900
sodium 4-[3-(2-phenylmethoxyphenyl)thiophen-2-yl]benzoate
CID 23679676
N-[4-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]-N-(pyridin-3-ylmethyl)formamide
CID 22620216
3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylphenyl]benzoate
CID 91900458
4-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-N-methyl-N-(pyridin-1-ium-3-ylmethyl)benzamide chloride
CID 162305831
sodium 3-[2-(5-chloro-2-phenylmethoxyphenyl)-6-methylphenyl]benzoate
CID 23677039
sodium 5-[3-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene
CID 23684407
1-[5-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]-2,2,2-trifluoroethanol
CID 10166349
5-[(5-chloro-2-phenylmethoxyphenyl)methyl]pyridine-3-carboxylic acid
CID 11646506
3-[3-(5-chloro-2-phenylmethoxyphenyl)pyrazin-2-yl]benzoic acid
CID 11429983
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
3-[[4-(5-chloro-2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid
CID 142249318

Frequently Asked Questions

What is the IUPAC name of 5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]pyridine-3-carboxylate?
The IUPAC name of 5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]pyridine-3-carboxylate (CID 18718074) is 5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]pyridine-3-carboxylate.
What is the SMILES notation for 5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]pyridine-3-carboxylate?
The canonical SMILES for 5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]pyridine-3-carboxylate is O=C([O-])c1cncc(-c2sccc2-c2cc(Cl)ccc2OCc2ccccc2)c1.
What is the InChIKey of 5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]pyridine-3-carboxylate?
The InChIKey is ONFDZOUFCUXZFV-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H16ClNO3S/c24-18-6-7-21(28-14-15-4-2-1-3-5-15)20(11-18)19-8-9-29-22(19)16-10-17(23(26)27)13-25-12-16/h1-13H,14H2,(H,26,27)/p-1.
What are the key properties of 5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]pyridine-3-carboxylate?
5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]pyridine-3-carboxylate has a molecular weight of 420.90 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]pyridine-3-carboxylate is sourced from PubChem (CID 18718074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).