1-[3-(6-tert-butyl-2-pyridinyl)-4-chlorophenyl]-2-[2-(2-chloro-5-methylsulfanylphenyl)-6-propan-2-yl-4-pyridinyl]ethanone

C32H32Cl2N2OS — CID 129169363

IUPAC1-[3-(6-tert-butyl-2-pyridinyl)-4-chlorophenyl]-2-[2-(2-chloro-5-methylsulfanylphenyl)-6-propan-2-yl-4-pyridinyl]ethanone
SMILESCSc1ccc(Cl)c(-c2cc(CC(=O)c3ccc(Cl)c(-c4cccc(C(C)(C)C)n4)c3)cc(C(C)C)n2)c1
InChIInChI=1S/C32H32Cl2N2OS/c1-19(2)28-14-20(15-29(35-28)24-18-22(38-6)11-13-26(24)34)16-30(37)21-10-12-25(33)23(17-21)27-8-7-9-31(36-27)32(3,4)5/h7-15,17-19H,16H2,1-6H3
InChIKeySVWIMYOILJEOHP-UHFFFAOYSA-N
MW563.59 g/mol
LogP9.69
Rot. Bonds7

About 1-[3-(6-tert-butyl-2-pyridinyl)-4-chlorophenyl]-2-[2-(2-chloro-5-methylsulfanylphenyl)-6-propan-2-yl-4-pyridinyl]ethanone

1-[3-(6-tert-butyl-2-pyridinyl)-4-chlorophenyl]-2-[2-(2-chloro-5-methylsulfanylphenyl)-6-propan-2-yl-4-pyridinyl]ethanone (PubChem CID 129169363) has the molecular formula C32H32Cl2N2OS and a molecular weight of 563.59 g/mol. Its IUPAC name is 1-[3-(6-tert-butyl-2-pyridinyl)-4-chlorophenyl]-2-[2-(2-chloro-5-methylsulfanylphenyl)-6-propan-2-yl-4-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[3-(6-tert-butyl-2-pyridinyl)-4-chlorophenyl]-2-[2-(2-chloro-5-methylsulfanylphenyl)-6-propan-2-yl-4-pyridinyl]ethanone
PubChem CID129169363
Molecular FormulaC32H32Cl2N2OS
Molecular Weight563.59 g/mol
Exact Mass562.16
IUPAC Name1-[3-(6-tert-butyl-2-pyridinyl)-4-chlorophenyl]-2-[2-(2-chloro-5-methylsulfanylphenyl)-6-propan-2-yl-4-pyridinyl]ethanone
SMILESCSc1ccc(Cl)c(-c2cc(CC(=O)c3ccc(Cl)c(-c4cccc(C(C)(C)C)n4)c3)cc(C(C)C)n2)c1
InChIInChI=1S/C32H32Cl2N2OS/c1-19(2)28-14-20(15-29(35-28)24-18-22(38-6)11-13-26(24)34)16-30(37)21-10-12-25(33)23(17-21)27-8-7-9-31(36-27)32(3,4)5/h7-15,17-19H,16H2,1-6H3
InChIKeySVWIMYOILJEOHP-UHFFFAOYSA-N
XLogP9.69
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.59
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(6-tert-butyl-2-pyridinyl)-4-chlorophenyl]-2-[2-(2-chloro-5-methylsulfanylphenyl)-6-propan-2-yl-4-pyridinyl]ethanone?
The IUPAC name of 1-[3-(6-tert-butyl-2-pyridinyl)-4-chlorophenyl]-2-[2-(2-chloro-5-methylsulfanylphenyl)-6-propan-2-yl-4-pyridinyl]ethanone (CID 129169363) is 1-[3-(6-tert-butyl-2-pyridinyl)-4-chlorophenyl]-2-[2-(2-chloro-5-methylsulfanylphenyl)-6-propan-2-yl-4-pyridinyl]ethanone.
What is the SMILES notation for 1-[3-(6-tert-butyl-2-pyridinyl)-4-chlorophenyl]-2-[2-(2-chloro-5-methylsulfanylphenyl)-6-propan-2-yl-4-pyridinyl]ethanone?
The canonical SMILES for 1-[3-(6-tert-butyl-2-pyridinyl)-4-chlorophenyl]-2-[2-(2-chloro-5-methylsulfanylphenyl)-6-propan-2-yl-4-pyridinyl]ethanone is CSc1ccc(Cl)c(-c2cc(CC(=O)c3ccc(Cl)c(-c4cccc(C(C)(C)C)n4)c3)cc(C(C)C)n2)c1.
What is the InChIKey of 1-[3-(6-tert-butyl-2-pyridinyl)-4-chlorophenyl]-2-[2-(2-chloro-5-methylsulfanylphenyl)-6-propan-2-yl-4-pyridinyl]ethanone?
The InChIKey is SVWIMYOILJEOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32Cl2N2OS/c1-19(2)28-14-20(15-29(35-28)24-18-22(38-6)11-13-26(24)34)16-30(37)21-10-12-25(33)23(17-21)27-8-7-9-31(36-27)32(3,4)5/h7-15,17-19H,16H2,1-6H3.
What are the key properties of 1-[3-(6-tert-butyl-2-pyridinyl)-4-chlorophenyl]-2-[2-(2-chloro-5-methylsulfanylphenyl)-6-propan-2-yl-4-pyridinyl]ethanone?
1-[3-(6-tert-butyl-2-pyridinyl)-4-chlorophenyl]-2-[2-(2-chloro-5-methylsulfanylphenyl)-6-propan-2-yl-4-pyridinyl]ethanone has a molecular weight of 563.59 g/mol, XLogP of 9.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6-tert-butyl-2-pyridinyl)-4-chlorophenyl]-2-[2-(2-chloro-5-methylsulfanylphenyl)-6-propan-2-yl-4-pyridinyl]ethanone is sourced from PubChem (CID 129169363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).