(6-methoxy-3-pyridinyl) 4-chloro-3-(4-methylsulfinylphenyl)benzoate

C20H16ClNO4S — CID 91167308

IUPAC(6-methoxy-3-pyridinyl) 4-chloro-3-(4-methylsulfinylphenyl)benzoate
SMILESCOc1ccc(OC(=O)c2ccc(Cl)c(-c3ccc(S(C)=O)cc3)c2)cn1
InChIInChI=1S/C20H16ClNO4S/c1-25-19-10-6-15(12-22-19)26-20(23)14-5-9-18(21)17(11-14)13-3-7-16(8-4-13)27(2)24/h3-12H,1-2H3
InChIKeyNNYXXWWEWHHQDP-UHFFFAOYSA-N
MW401.87 g/mol
LogP4.37
Rot. Bonds5

About (6-methoxy-3-pyridinyl) 4-chloro-3-(4-methylsulfinylphenyl)benzoate

(6-methoxy-3-pyridinyl) 4-chloro-3-(4-methylsulfinylphenyl)benzoate (PubChem CID 91167308) has the molecular formula C20H16ClNO4S and a molecular weight of 401.87 g/mol. Its IUPAC name is (6-methoxy-3-pyridinyl) 4-chloro-3-(4-methylsulfinylphenyl)benzoate.

Molecular Properties

Compound Name(6-methoxy-3-pyridinyl) 4-chloro-3-(4-methylsulfinylphenyl)benzoate
PubChem CID91167308
Molecular FormulaC20H16ClNO4S
Molecular Weight401.87 g/mol
Exact Mass401.05
IUPAC Name(6-methoxy-3-pyridinyl) 4-chloro-3-(4-methylsulfinylphenyl)benzoate
SMILESCOc1ccc(OC(=O)c2ccc(Cl)c(-c3ccc(S(C)=O)cc3)c2)cn1
InChIInChI=1S/C20H16ClNO4S/c1-25-19-10-6-15(12-22-19)26-20(23)14-5-9-18(21)17(11-14)13-3-7-16(8-4-13)27(2)24/h3-12H,1-2H3
InChIKeyNNYXXWWEWHHQDP-UHFFFAOYSA-N
XLogP4.37
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.87
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6-methoxy-3-pyridinyl) 4-chloro-3-(4-methylsulfinylphenyl)benzoate?
The IUPAC name of (6-methoxy-3-pyridinyl) 4-chloro-3-(4-methylsulfinylphenyl)benzoate (CID 91167308) is (6-methoxy-3-pyridinyl) 4-chloro-3-(4-methylsulfinylphenyl)benzoate.
What is the SMILES notation for (6-methoxy-3-pyridinyl) 4-chloro-3-(4-methylsulfinylphenyl)benzoate?
The canonical SMILES for (6-methoxy-3-pyridinyl) 4-chloro-3-(4-methylsulfinylphenyl)benzoate is COc1ccc(OC(=O)c2ccc(Cl)c(-c3ccc(S(C)=O)cc3)c2)cn1.
What is the InChIKey of (6-methoxy-3-pyridinyl) 4-chloro-3-(4-methylsulfinylphenyl)benzoate?
The InChIKey is NNYXXWWEWHHQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO4S/c1-25-19-10-6-15(12-22-19)26-20(23)14-5-9-18(21)17(11-14)13-3-7-16(8-4-13)27(2)24/h3-12H,1-2H3.
What are the key properties of (6-methoxy-3-pyridinyl) 4-chloro-3-(4-methylsulfinylphenyl)benzoate?
(6-methoxy-3-pyridinyl) 4-chloro-3-(4-methylsulfinylphenyl)benzoate has a molecular weight of 401.87 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxy-3-pyridinyl) 4-chloro-3-(4-methylsulfinylphenyl)benzoate is sourced from PubChem (CID 91167308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).