[1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate

C22H24N2O5S — CID 42977856

IUPAC[1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate
SMILESCOc1cccc(NC(=O)CSc2ccccc2C(=O)OC(C)C(=O)NC2CC2)c1
InChIInChI=1S/C22H24N2O5S/c1-14(21(26)24-15-10-11-15)29-22(27)18-8-3-4-9-19(18)30-13-20(25)23-16-6-5-7-17(12-16)28-2/h3-9,12,14-15H,10-11,13H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyCWPSZDIAGYNONB-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.25
Rot. Bonds9

About [1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate

[1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 42977856) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is [1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate
PubChem CID42977856
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC Name[1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate
SMILESCOc1cccc(NC(=O)CSc2ccccc2C(=O)OC(C)C(=O)NC2CC2)c1
InChIInChI=1S/C22H24N2O5S/c1-14(21(26)24-15-10-11-15)29-22(27)18-8-3-4-9-19(18)30-13-20(25)23-16-6-5-7-17(12-16)28-2/h3-9,12,14-15H,10-11,13H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyCWPSZDIAGYNONB-UHFFFAOYSA-N
XLogP3.25
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate with MolForge

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Related Compounds

[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate
CID 42972675
(1-amino-1-oxopropan-2-yl) 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate
CID 42898886
[1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 42975745
2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119451413
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
CID 8658606
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8526474
[2-(dimethylamino)-2-oxo-1-phenylethyl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate
CID 55392351
2-[2-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 17488278
2-(2-acetamidophenyl)sulfanyl-N-(3-methoxyphenyl)acetamide
CID 126181557
[2-(3-fluoroanilino)-2-oxoethyl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate
CID 42104493
2-(2-bromophenyl)sulfanyl-N-(3-methoxyphenyl)acetamide
CID 92513721
N-[1-(1-adamantyl)ethyl]-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide
CID 112789572

Frequently Asked Questions

What is the IUPAC name of [1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of [1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate (CID 42977856) is [1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for [1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for [1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate is COc1cccc(NC(=O)CSc2ccccc2C(=O)OC(C)C(=O)NC2CC2)c1.
What is the InChIKey of [1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is CWPSZDIAGYNONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5S/c1-14(21(26)24-15-10-11-15)29-22(27)18-8-3-4-9-19(18)30-13-20(25)23-16-6-5-7-17(12-16)28-2/h3-9,12,14-15H,10-11,13H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of [1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate?
[1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 428.51 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 42977856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).