(4,5-dimethoxy-2-methylphenyl)methyl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate

C22H27NO5S — CID 7605434

IUPAC(4,5-dimethoxy-2-methylphenyl)methyl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
SMILESCOc1cc(C)c(COC(=O)c2ccccc2SCC(=O)NC(C)C)cc1OC
InChIInChI=1S/C22H27NO5S/c1-14(2)23-21(24)13-29-20-9-7-6-8-17(20)22(25)28-12-16-11-19(27-5)18(26-4)10-15(16)3/h6-11,14H,12-13H2,1-5H3,(H,23,24)
InChIKeyQFUBGTGHDMTTQR-UHFFFAOYSA-N
MW417.53 g/mol
LogP3.99
Rot. Bonds9

About (4,5-dimethoxy-2-methylphenyl)methyl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate

(4,5-dimethoxy-2-methylphenyl)methyl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate (PubChem CID 7605434) has the molecular formula C22H27NO5S and a molecular weight of 417.53 g/mol. Its IUPAC name is (4,5-dimethoxy-2-methylphenyl)methyl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate.

Molecular Properties

Compound Name(4,5-dimethoxy-2-methylphenyl)methyl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
PubChem CID7605434
Molecular FormulaC22H27NO5S
Molecular Weight417.53 g/mol
Exact Mass417.16
IUPAC Name(4,5-dimethoxy-2-methylphenyl)methyl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
SMILESCOc1cc(C)c(COC(=O)c2ccccc2SCC(=O)NC(C)C)cc1OC
InChIInChI=1S/C22H27NO5S/c1-14(2)23-21(24)13-29-20-9-7-6-8-17(20)22(25)28-12-16-11-19(27-5)18(26-4)10-15(16)3/h6-11,14H,12-13H2,1-5H3,(H,23,24)
InChIKeyQFUBGTGHDMTTQR-UHFFFAOYSA-N
XLogP3.99
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-methylphenyl)methyl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 7638596
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 55308503
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 7605456
(4,5-dimethoxy-2-methylphenyl)methyl 2-(4-methylbenzoyl)benzoate
CID 7718092
[2-(4-chlorophenyl)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 7605444
1,3-benzodioxol-5-yl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 8766105
N-(3,5-dimethoxyphenyl)-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
CID 9096637
[2-(2-chloroanilino)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 7605463
(1-anilino-1-oxopropan-2-yl) 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 18076138
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 55308510
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 27324774
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 16507428

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethoxy-2-methylphenyl)methyl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate?
The IUPAC name of (4,5-dimethoxy-2-methylphenyl)methyl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate (CID 7605434) is (4,5-dimethoxy-2-methylphenyl)methyl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate.
What is the SMILES notation for (4,5-dimethoxy-2-methylphenyl)methyl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate?
The canonical SMILES for (4,5-dimethoxy-2-methylphenyl)methyl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate is COc1cc(C)c(COC(=O)c2ccccc2SCC(=O)NC(C)C)cc1OC.
What is the InChIKey of (4,5-dimethoxy-2-methylphenyl)methyl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate?
The InChIKey is QFUBGTGHDMTTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5S/c1-14(2)23-21(24)13-29-20-9-7-6-8-17(20)22(25)28-12-16-11-19(27-5)18(26-4)10-15(16)3/h6-11,14H,12-13H2,1-5H3,(H,23,24).
What are the key properties of (4,5-dimethoxy-2-methylphenyl)methyl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate?
(4,5-dimethoxy-2-methylphenyl)methyl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate has a molecular weight of 417.53 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethoxy-2-methylphenyl)methyl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate is sourced from PubChem (CID 7605434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).