1-cyclopropyl-2-(4-methylsulfinylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-one

C32H33NO4S2 — CID 142200037

IUPAC1-cyclopropyl-2-(4-methylsulfinylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-one
SMILESCS(=O)c1ccc(C(Cc2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)C(=O)C2CC2)cc1
InChIInChI=1S/C32H33NO4S2/c1-32(2,39(4,36)37)26-19-25-9-6-16-33-30(25)28(20-26)24-8-5-7-21(17-24)18-29(31(34)23-10-11-23)22-12-14-27(15-13-22)38(3)35/h5-9,12-17,19-20,23,29H,10-11,18H2,1-4H3
InChIKeyPSZFTLBVQMSQQI-UHFFFAOYSA-N
MW559.75 g/mol
LogP6.22
Rot. Bonds9

About 1-cyclopropyl-2-(4-methylsulfinylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-one

1-cyclopropyl-2-(4-methylsulfinylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-one (PubChem CID 142200037) has the molecular formula C32H33NO4S2 and a molecular weight of 559.75 g/mol. Its IUPAC name is 1-cyclopropyl-2-(4-methylsulfinylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-cyclopropyl-2-(4-methylsulfinylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-one
PubChem CID142200037
Molecular FormulaC32H33NO4S2
Molecular Weight559.75 g/mol
Exact Mass559.19
IUPAC Name1-cyclopropyl-2-(4-methylsulfinylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-one
SMILESCS(=O)c1ccc(C(Cc2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)C(=O)C2CC2)cc1
InChIInChI=1S/C32H33NO4S2/c1-32(2,39(4,36)37)26-19-25-9-6-16-33-30(25)28(20-26)24-8-5-7-21(17-24)18-29(31(34)23-10-11-23)22-12-14-27(15-13-22)38(3)35/h5-9,12-17,19-20,23,29H,10-11,18H2,1-4H3
InChIKeyPSZFTLBVQMSQQI-UHFFFAOYSA-N
XLogP6.22
TPSA81.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.75
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-(4-methylsulfinylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-one?
The IUPAC name of 1-cyclopropyl-2-(4-methylsulfinylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-one (CID 142200037) is 1-cyclopropyl-2-(4-methylsulfinylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-one.
What is the SMILES notation for 1-cyclopropyl-2-(4-methylsulfinylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-one?
The canonical SMILES for 1-cyclopropyl-2-(4-methylsulfinylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-one is CS(=O)c1ccc(C(Cc2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)C(=O)C2CC2)cc1.
What is the InChIKey of 1-cyclopropyl-2-(4-methylsulfinylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-one?
The InChIKey is PSZFTLBVQMSQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO4S2/c1-32(2,39(4,36)37)26-19-25-9-6-16-33-30(25)28(20-26)24-8-5-7-21(17-24)18-29(31(34)23-10-11-23)22-12-14-27(15-13-22)38(3)35/h5-9,12-17,19-20,23,29H,10-11,18H2,1-4H3.
What are the key properties of 1-cyclopropyl-2-(4-methylsulfinylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-one?
1-cyclopropyl-2-(4-methylsulfinylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-one has a molecular weight of 559.75 g/mol, XLogP of 6.22, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-(4-methylsulfinylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-one is sourced from PubChem (CID 142200037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).