[2-(2-cyanoanilino)-2-oxoethyl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate

C20H19N3O4S — CID 7684327

IUPAC[2-(2-cyanoanilino)-2-oxoethyl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
SMILESCc1cccc(NC(=O)CSCC(=O)OCC(=O)Nc2ccccc2C#N)c1
InChIInChI=1S/C20H19N3O4S/c1-14-5-4-7-16(9-14)22-19(25)12-28-13-20(26)27-11-18(24)23-17-8-3-2-6-15(17)10-21/h2-9H,11-13H2,1H3,(H,22,25)(H,23,24)
InChIKeySQAIXFHLPHPYJT-UHFFFAOYSA-N
MW397.46 g/mol
LogP2.72
Rot. Bonds8

About [2-(2-cyanoanilino)-2-oxoethyl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate

[2-(2-cyanoanilino)-2-oxoethyl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate (PubChem CID 7684327) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is [2-(2-cyanoanilino)-2-oxoethyl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Name[2-(2-cyanoanilino)-2-oxoethyl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
PubChem CID7684327
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name[2-(2-cyanoanilino)-2-oxoethyl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
SMILESCc1cccc(NC(=O)CSCC(=O)OCC(=O)Nc2ccccc2C#N)c1
InChIInChI=1S/C20H19N3O4S/c1-14-5-4-7-16(9-14)22-19(25)12-28-13-20(26)27-11-18(24)23-17-8-3-2-6-15(17)10-21/h2-9H,11-13H2,1H3,(H,22,25)(H,23,24)
InChIKeySQAIXFHLPHPYJT-UHFFFAOYSA-N
XLogP2.72
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
CID 7684285
[2-(3-chloroanilino)-2-oxoethyl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
CID 7684346
2-[2-(2-hydroxyanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 51284419
ethyl 2-[2-[2-[(3-methylphenyl)carbamoyl]anilino]-2-oxoethyl]sulfanylacetate
CID 8594868
[2-(3-methylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 7832689
[2-(3-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992397
2-[2-(2-tert-butylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 18083809
N-(3-methylphenyl)-2-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanylacetamide
CID 7731424
[2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8884755
[2-(2-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate
CID 2564011
3-N-(2-cyanophenyl)-1-N-(3-methylphenyl)benzene-1,3-dicarboxamide
CID 109056947
[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 7881486

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate?
The IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate (CID 7684327) is [2-(2-cyanoanilino)-2-oxoethyl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for [2-(2-cyanoanilino)-2-oxoethyl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate?
The canonical SMILES for [2-(2-cyanoanilino)-2-oxoethyl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate is Cc1cccc(NC(=O)CSCC(=O)OCC(=O)Nc2ccccc2C#N)c1.
What is the InChIKey of [2-(2-cyanoanilino)-2-oxoethyl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate?
The InChIKey is SQAIXFHLPHPYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-14-5-4-7-16(9-14)22-19(25)12-28-13-20(26)27-11-18(24)23-17-8-3-2-6-15(17)10-21/h2-9H,11-13H2,1H3,(H,22,25)(H,23,24).
What are the key properties of [2-(2-cyanoanilino)-2-oxoethyl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate?
[2-(2-cyanoanilino)-2-oxoethyl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate has a molecular weight of 397.46 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoanilino)-2-oxoethyl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 7684327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).