(2-morpholin-4-yl-2-oxoethyl) 3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoate

C22H25NO4S — CID 7790691

IUPAC(2-morpholin-4-yl-2-oxoethyl) 3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoate
SMILESCc1ccc(SCc2cccc(C(=O)OCC(=O)N3CCOCC3)c2)c(C)c1
InChIInChI=1S/C22H25NO4S/c1-16-6-7-20(17(2)12-16)28-15-18-4-3-5-19(13-18)22(25)27-14-21(24)23-8-10-26-11-9-23/h3-7,12-13H,8-11,14-15H2,1-2H3
InChIKeyRRPBPZUWQYIDCE-UHFFFAOYSA-N
MW399.51 g/mol
LogP3.61
Rot. Bonds6

About (2-morpholin-4-yl-2-oxoethyl) 3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoate

(2-morpholin-4-yl-2-oxoethyl) 3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoate (PubChem CID 7790691) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is (2-morpholin-4-yl-2-oxoethyl) 3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Name(2-morpholin-4-yl-2-oxoethyl) 3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoate
PubChem CID7790691
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Name(2-morpholin-4-yl-2-oxoethyl) 3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoate
SMILESCc1ccc(SCc2cccc(C(=O)OCC(=O)N3CCOCC3)c2)c(C)c1
InChIInChI=1S/C22H25NO4S/c1-16-6-7-20(17(2)12-16)28-15-18-4-3-5-19(13-18)22(25)27-14-21(24)23-8-10-26-11-9-23/h3-7,12-13H,8-11,14-15H2,1-2H3
InChIKeyRRPBPZUWQYIDCE-UHFFFAOYSA-N
XLogP3.61
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-morpholin-4-yl-2-oxoethyl) 3-(methylsulfonylmethyl)benzoate
CID 8836549
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoate
CID 7790670
(2-morpholin-4-yl-2-oxoethyl) 3-iodobenzoate
CID 2418496
[3-[(2,4-dimethylphenyl)sulfanylmethyl]phenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119542667
(2-morpholin-4-yl-2-oxoethyl) 2-hydroxy-4-methylbenzoate
CID 2611661
(2-morpholin-4-yl-2-oxoethyl) 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204669
2-[(3-methylphenyl)methoxy]-1-morpholin-4-ylethanone
CID 173269942
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-hydroxybenzoate
CID 7789969
N-[(2S)-1-aminopropan-2-yl]-3-[(2,4-dimethylphenyl)sulfanylmethyl]benzamide
CID 120505513
[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl] 3-methylbenzoate
CID 46860548
(2-morpholin-4-yl-2-oxoethyl) 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 2416378
(2-morpholin-4-yl-2-oxoethyl) 3-methyl-2-nitrobenzoate
CID 2612160

Frequently Asked Questions

What is the IUPAC name of (2-morpholin-4-yl-2-oxoethyl) 3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoate?
The IUPAC name of (2-morpholin-4-yl-2-oxoethyl) 3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoate (CID 7790691) is (2-morpholin-4-yl-2-oxoethyl) 3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoate.
What is the SMILES notation for (2-morpholin-4-yl-2-oxoethyl) 3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoate?
The canonical SMILES for (2-morpholin-4-yl-2-oxoethyl) 3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoate is Cc1ccc(SCc2cccc(C(=O)OCC(=O)N3CCOCC3)c2)c(C)c1.
What is the InChIKey of (2-morpholin-4-yl-2-oxoethyl) 3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoate?
The InChIKey is RRPBPZUWQYIDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-16-6-7-20(17(2)12-16)28-15-18-4-3-5-19(13-18)22(25)27-14-21(24)23-8-10-26-11-9-23/h3-7,12-13H,8-11,14-15H2,1-2H3.
What are the key properties of (2-morpholin-4-yl-2-oxoethyl) 3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoate?
(2-morpholin-4-yl-2-oxoethyl) 3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoate has a molecular weight of 399.51 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-morpholin-4-yl-2-oxoethyl) 3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoate is sourced from PubChem (CID 7790691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).