ethyl 2-[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]sulfanylacetate

C20H23NO3S2 — CID 18277337

IUPACethyl 2-[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)Nc1ccc(Sc2cc(C)ccc2C)cc1
InChIInChI=1S/C20H23NO3S2/c1-4-24-20(23)13-25-12-19(22)21-16-7-9-17(10-8-16)26-18-11-14(2)5-6-15(18)3/h5-11H,4,12-13H2,1-3H3,(H,21,22)
InChIKeyCRCXFDILQSGNEK-UHFFFAOYSA-N
MW389.54 g/mol
LogP4.69
Rot. Bonds8

About ethyl 2-[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]sulfanylacetate

ethyl 2-[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]sulfanylacetate (PubChem CID 18277337) has the molecular formula C20H23NO3S2 and a molecular weight of 389.54 g/mol. Its IUPAC name is ethyl 2-[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]sulfanylacetate
PubChem CID18277337
Molecular FormulaC20H23NO3S2
Molecular Weight389.54 g/mol
Exact Mass389.11
IUPAC Nameethyl 2-[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)Nc1ccc(Sc2cc(C)ccc2C)cc1
InChIInChI=1S/C20H23NO3S2/c1-4-24-20(23)13-25-12-19(22)21-16-7-9-17(10-8-16)26-18-11-14(2)5-6-15(18)3/h5-11H,4,12-13H2,1-3H3,(H,21,22)
InChIKeyCRCXFDILQSGNEK-UHFFFAOYSA-N
XLogP4.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate
CID 4219982
[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 2-methoxyacetate
CID 7776150
ethyl 2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylacetate
CID 4215614
ethyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
CID 3708350
2-cyclopentylsulfanyl-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]acetamide
CID 7825723
[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 7794252
N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24584517
ethyl 2-[2-(4-cyanoanilino)-2-oxoethyl]sulfanylacetate
CID 4089203
N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide
CID 26891133
[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium
CID 9433370
2-(carbamoylamino)-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-3-methylpentanamide
CID 4621295
N-[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-2-ethoxybenzamide
CID 2566216

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]sulfanylacetate (CID 18277337) is ethyl 2-[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]sulfanylacetate is CCOC(=O)CSCC(=O)Nc1ccc(Sc2cc(C)ccc2C)cc1.
What is the InChIKey of ethyl 2-[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]sulfanylacetate?
The InChIKey is CRCXFDILQSGNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3S2/c1-4-24-20(23)13-25-12-19(22)21-16-7-9-17(10-8-16)26-18-11-14(2)5-6-15(18)3/h5-11H,4,12-13H2,1-3H3,(H,21,22).
What are the key properties of ethyl 2-[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]sulfanylacetate?
ethyl 2-[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]sulfanylacetate has a molecular weight of 389.54 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 18277337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).