[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate

C18H21NO3S2 — CID 8945648

IUPAC[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate
SMILESCc1cccc(C)c1NC(=O)[C@@H](C)OC(=O)CSCc1cccs1
InChIInChI=1S/C18H21NO3S2/c1-12-6-4-7-13(2)17(12)19-18(21)14(3)22-16(20)11-23-10-15-8-5-9-24-15/h4-9,14H,10-11H2,1-3H3,(H,19,21)/t14-/m1/s1
InChIKeyUGVAHHWTBLYHMN-CQSZACIVSA-N
MW363.50 g/mol
LogP4.17
Rot. Bonds7

About [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate

[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate (PubChem CID 8945648) has the molecular formula C18H21NO3S2 and a molecular weight of 363.50 g/mol. Its IUPAC name is [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate.

Molecular Properties

Compound Name[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate
PubChem CID8945648
Molecular FormulaC18H21NO3S2
Molecular Weight363.50 g/mol
Exact Mass363.10
IUPAC Name[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate
SMILESCc1cccc(C)c1NC(=O)[C@@H](C)OC(=O)CSCc1cccs1
InChIInChI=1S/C18H21NO3S2/c1-12-6-4-7-13(2)17(12)19-18(21)14(3)22-16(20)11-23-10-15-8-5-9-24-15/h4-9,14H,10-11H2,1-3H3,(H,19,21)/t14-/m1/s1
InChIKeyUGVAHHWTBLYHMN-CQSZACIVSA-N
XLogP4.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate with MolForge

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Related Compounds

[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate
CID 8945638
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate
CID 8506121
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate
CID 8945711
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(thiophen-2-ylmethylsulfanyl)acetate
CID 8506483
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate
CID 8506058
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate
CID 8506061
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate
CID 8506174
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8957166
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 8977161
(2S)-N-(2,6-dimethylphenyl)-2-(thiophen-2-ylmethylamino)propanamide
CID 51687088
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8999030
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate
CID 8858502

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate?
The IUPAC name of [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate (CID 8945648) is [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate.
What is the SMILES notation for [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate?
The canonical SMILES for [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate is Cc1cccc(C)c1NC(=O)[C@@H](C)OC(=O)CSCc1cccs1.
What is the InChIKey of [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate?
The InChIKey is UGVAHHWTBLYHMN-CQSZACIVSA-N. The full InChI is InChI=1S/C18H21NO3S2/c1-12-6-4-7-13(2)17(12)19-18(21)14(3)22-16(20)11-23-10-15-8-5-9-24-15/h4-9,14H,10-11H2,1-3H3,(H,19,21)/t14-/m1/s1.
What are the key properties of [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate?
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate has a molecular weight of 363.50 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate is sourced from PubChem (CID 8945648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).