[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate

C26H23N3O4S — CID 42973205

IUPAC[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
SMILESCc1ccc(NC(=O)CSc2ccccc2C(=O)OC(C)C(=O)Nc2ccccc2C#N)cc1
InChIInChI=1S/C26H23N3O4S/c1-17-11-13-20(14-12-17)28-24(30)16-34-23-10-6-4-8-21(23)26(32)33-18(2)25(31)29-22-9-5-3-7-19(22)15-27/h3-14,18H,16H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyUFYPGZUBQPWBFW-UHFFFAOYSA-N
MW473.55 g/mol
LogP4.78
Rot. Bonds8

About [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate

[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 42973205) has the molecular formula C26H23N3O4S and a molecular weight of 473.55 g/mol. Its IUPAC name is [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
PubChem CID42973205
Molecular FormulaC26H23N3O4S
Molecular Weight473.55 g/mol
Exact Mass473.14
IUPAC Name[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
SMILESCc1ccc(NC(=O)CSc2ccccc2C(=O)OC(C)C(=O)Nc2ccccc2C#N)cc1
InChIInChI=1S/C26H23N3O4S/c1-17-11-13-20(14-12-17)28-24(30)16-34-23-10-6-4-8-21(23)26(32)33-18(2)25(31)29-22-9-5-3-7-19(22)15-27/h3-14,18H,16H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyUFYPGZUBQPWBFW-UHFFFAOYSA-N
XLogP4.78
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate with MolForge

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Related Compounds

1-cyanoethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 18276517
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 55420905
[(2R)-1-oxo-1-(propylamino)propan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 8555374
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-methylbenzoate
CID 2604649
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-methoxybenzoate
CID 2649798
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773290
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
CID 7684285
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066760
(1-anilino-1-oxopropan-2-yl) 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 18076138
[(2S)-1-amino-1-oxopropan-2-yl] 2-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanylbenzoate
CID 8001329
(2-anilino-2-oxoethyl) 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 42106297
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methylbenzoyl)benzoate
CID 7718083

Frequently Asked Questions

What is the IUPAC name of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate (CID 42973205) is [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate is Cc1ccc(NC(=O)CSc2ccccc2C(=O)OC(C)C(=O)Nc2ccccc2C#N)cc1.
What is the InChIKey of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is UFYPGZUBQPWBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4S/c1-17-11-13-20(14-12-17)28-24(30)16-34-23-10-6-4-8-21(23)26(32)33-18(2)25(31)29-22-9-5-3-7-19(22)15-27/h3-14,18H,16H2,1-2H3,(H,28,30)(H,29,31).
What are the key properties of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate?
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 473.55 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 42973205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).