(3,3-dimethyl-2-oxobutyl) 2-[(4-methyl-2-oxo-1H-quinolin-3-yl)sulfanyl]benzoate

C23H23NO4S — CID 17498343

IUPAC(3,3-dimethyl-2-oxobutyl) 2-[(4-methyl-2-oxo-1H-quinolin-3-yl)sulfanyl]benzoate
SMILESCc1c(Sc2ccccc2C(=O)OCC(=O)C(C)(C)C)c(=O)[nH]c2ccccc12
InChIInChI=1S/C23H23NO4S/c1-14-15-9-5-7-11-17(15)24-21(26)20(14)29-18-12-8-6-10-16(18)22(27)28-13-19(25)23(2,3)4/h5-12H,13H2,1-4H3,(H,24,26)
InChIKeyOHAOJDWSYARMIZ-UHFFFAOYSA-N
MW409.51 g/mol
LogP4.76
Rot. Bonds5

About (3,3-dimethyl-2-oxobutyl) 2-[(4-methyl-2-oxo-1H-quinolin-3-yl)sulfanyl]benzoate

(3,3-dimethyl-2-oxobutyl) 2-[(4-methyl-2-oxo-1H-quinolin-3-yl)sulfanyl]benzoate (PubChem CID 17498343) has the molecular formula C23H23NO4S and a molecular weight of 409.51 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) 2-[(4-methyl-2-oxo-1H-quinolin-3-yl)sulfanyl]benzoate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) 2-[(4-methyl-2-oxo-1H-quinolin-3-yl)sulfanyl]benzoate
PubChem CID17498343
Molecular FormulaC23H23NO4S
Molecular Weight409.51 g/mol
Exact Mass409.13
IUPAC Name(3,3-dimethyl-2-oxobutyl) 2-[(4-methyl-2-oxo-1H-quinolin-3-yl)sulfanyl]benzoate
SMILESCc1c(Sc2ccccc2C(=O)OCC(=O)C(C)(C)C)c(=O)[nH]c2ccccc12
InChIInChI=1S/C23H23NO4S/c1-14-15-9-5-7-11-17(15)24-21(26)20(14)29-18-12-8-6-10-16(18)22(27)28-13-19(25)23(2,3)4/h5-12H,13H2,1-4H3,(H,24,26)
InChIKeyOHAOJDWSYARMIZ-UHFFFAOYSA-N
XLogP4.76
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 1281951
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CID 17497401
(3,3-dimethyl-2-oxobutyl) 2-phenylbenzoate
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(3,3-dimethyl-2-oxobutyl) 1-hydroxynaphthalene-2-carboxylate
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(3,3-dimethyl-2-oxobutyl) 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate
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(3,3-dimethyl-2-oxobutyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 3641135
3-acetyl-4-methyl-1H-quinolin-2-one
CID 102153269
ethyl 2-phenylsulfanylbenzoate;methane;2-phenylsulfanylbenzoic acid
CID 158492755
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 32544911
diethyl 2-methyl-2-(3-methyl-1H-indol-2-yl)propanedioate
CID 177452583
(3,3-dimethyl-2-oxobutyl) 2-(propan-2-ylcarbamoylamino)benzoate
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ethyl 2-oxo-4-propan-2-yl-1H-quinoline-3-carboxylate
CID 15722478

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl) 2-[(4-methyl-2-oxo-1H-quinolin-3-yl)sulfanyl]benzoate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) 2-[(4-methyl-2-oxo-1H-quinolin-3-yl)sulfanyl]benzoate (CID 17498343) is (3,3-dimethyl-2-oxobutyl) 2-[(4-methyl-2-oxo-1H-quinolin-3-yl)sulfanyl]benzoate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) 2-[(4-methyl-2-oxo-1H-quinolin-3-yl)sulfanyl]benzoate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) 2-[(4-methyl-2-oxo-1H-quinolin-3-yl)sulfanyl]benzoate is Cc1c(Sc2ccccc2C(=O)OCC(=O)C(C)(C)C)c(=O)[nH]c2ccccc12.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) 2-[(4-methyl-2-oxo-1H-quinolin-3-yl)sulfanyl]benzoate?
The InChIKey is OHAOJDWSYARMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4S/c1-14-15-9-5-7-11-17(15)24-21(26)20(14)29-18-12-8-6-10-16(18)22(27)28-13-19(25)23(2,3)4/h5-12H,13H2,1-4H3,(H,24,26).
What are the key properties of (3,3-dimethyl-2-oxobutyl) 2-[(4-methyl-2-oxo-1H-quinolin-3-yl)sulfanyl]benzoate?
(3,3-dimethyl-2-oxobutyl) 2-[(4-methyl-2-oxo-1H-quinolin-3-yl)sulfanyl]benzoate has a molecular weight of 409.51 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl) 2-[(4-methyl-2-oxo-1H-quinolin-3-yl)sulfanyl]benzoate is sourced from PubChem (CID 17498343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).