propan-2-yl 3-[[2-(4-methylanilino)-2-oxoethyl]sulfanylmethyl]benzoate

C20H23NO3S — CID 1179798

IUPACpropan-2-yl 3-[[2-(4-methylanilino)-2-oxoethyl]sulfanylmethyl]benzoate
SMILESCc1ccc(NC(=O)CSCc2cccc(C(=O)OC(C)C)c2)cc1
InChIInChI=1S/C20H23NO3S/c1-14(2)24-20(23)17-6-4-5-16(11-17)12-25-13-19(22)21-18-9-7-15(3)8-10-18/h4-11,14H,12-13H2,1-3H3,(H,21,22)
InChIKeyYHGYYZMWZLWBSP-UHFFFAOYSA-N
MW357.48 g/mol
LogP4.43
Rot. Bonds7

About propan-2-yl 3-[[2-(4-methylanilino)-2-oxoethyl]sulfanylmethyl]benzoate

propan-2-yl 3-[[2-(4-methylanilino)-2-oxoethyl]sulfanylmethyl]benzoate (PubChem CID 1179798) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is propan-2-yl 3-[[2-(4-methylanilino)-2-oxoethyl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[2-(4-methylanilino)-2-oxoethyl]sulfanylmethyl]benzoate
PubChem CID1179798
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Namepropan-2-yl 3-[[2-(4-methylanilino)-2-oxoethyl]sulfanylmethyl]benzoate
SMILESCc1ccc(NC(=O)CSCc2cccc(C(=O)OC(C)C)c2)cc1
InChIInChI=1S/C20H23NO3S/c1-14(2)24-20(23)17-6-4-5-16(11-17)12-25-13-19(22)21-18-9-7-15(3)8-10-18/h4-11,14H,12-13H2,1-3H3,(H,21,22)
InChIKeyYHGYYZMWZLWBSP-UHFFFAOYSA-N
XLogP4.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate
CID 7732145
ethyl 3-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]benzoate
CID 735299
2-[(3-bromophenyl)methylsulfanyl]-N-(4-methylphenyl)acetamide
CID 7699280
2-[(3-chlorophenyl)methylsulfanyl]-N-(4-methylphenyl)acetamide
CID 875851
ethyl 3-[[2-(4-methoxyanilino)-2-oxoethyl]sulfanylmethyl]benzoate
CID 7729626
N-(4-ethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 733609
propan-2-yl 4-[[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]amino]benzoate
CID 8604556
propan-2-yl 4-[[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate
CID 7732140
propan-2-yl 3-[(4-aminophenyl)methylsulfanylmethyl]benzoate
CID 94804930
2-[(3-methylphenyl)methylsulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 7914800
propan-2-yl 3-[(2-phenylacetyl)amino]benzoate
CID 23905172
4-[[2-(4-methylanilino)-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 2239528

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[2-(4-methylanilino)-2-oxoethyl]sulfanylmethyl]benzoate?
The IUPAC name of propan-2-yl 3-[[2-(4-methylanilino)-2-oxoethyl]sulfanylmethyl]benzoate (CID 1179798) is propan-2-yl 3-[[2-(4-methylanilino)-2-oxoethyl]sulfanylmethyl]benzoate.
What is the SMILES notation for propan-2-yl 3-[[2-(4-methylanilino)-2-oxoethyl]sulfanylmethyl]benzoate?
The canonical SMILES for propan-2-yl 3-[[2-(4-methylanilino)-2-oxoethyl]sulfanylmethyl]benzoate is Cc1ccc(NC(=O)CSCc2cccc(C(=O)OC(C)C)c2)cc1.
What is the InChIKey of propan-2-yl 3-[[2-(4-methylanilino)-2-oxoethyl]sulfanylmethyl]benzoate?
The InChIKey is YHGYYZMWZLWBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-14(2)24-20(23)17-6-4-5-16(11-17)12-25-13-19(22)21-18-9-7-15(3)8-10-18/h4-11,14H,12-13H2,1-3H3,(H,21,22).
What are the key properties of propan-2-yl 3-[[2-(4-methylanilino)-2-oxoethyl]sulfanylmethyl]benzoate?
propan-2-yl 3-[[2-(4-methylanilino)-2-oxoethyl]sulfanylmethyl]benzoate has a molecular weight of 357.48 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[2-(4-methylanilino)-2-oxoethyl]sulfanylmethyl]benzoate is sourced from PubChem (CID 1179798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).