[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate

C21H25NO4S — CID 8886863

IUPAC[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)CSc2ccc(C)cc2C)c1C
InChIInChI=1S/C21H25NO4S/c1-11-7-8-17(12(2)9-11)27-10-18(24)26-16(6)21(25)20-13(3)19(15(5)23)14(4)22-20/h7-9,16,22H,10H2,1-6H3/t16-/m0/s1
InChIKeyLSHNRPVWPUJNFQ-INIZCTEOSA-N
MW387.50 g/mol
LogP4.36
Rot. Bonds7

About [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate

[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate (PubChem CID 8886863) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate
PubChem CID8886863
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)CSc2ccc(C)cc2C)c1C
InChIInChI=1S/C21H25NO4S/c1-11-7-8-17(12(2)9-11)27-10-18(24)26-16(6)21(25)20-13(3)19(15(5)23)14(4)22-20/h7-9,16,22H,10H2,1-6H3/t16-/m0/s1
InChIKeyLSHNRPVWPUJNFQ-INIZCTEOSA-N
XLogP4.36
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate with MolForge

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Related Compounds

methyl 5-[(2S)-2-[2-(2,4-dimethylphenyl)sulfanylacetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7354797
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
CID 8941932
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 8742407
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(3-methylphenoxy)acetate
CID 8744372
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
CID 8651994
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(3,4-dimethylphenoxy)acetate
CID 8742360
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S)-2-hydroxy-2-phenylacetate
CID 8647709
[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 7354748
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 8750858
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate
CID 46610424
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 8649636
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 8879800

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate?
The IUPAC name of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate (CID 8886863) is [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate?
The canonical SMILES for [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate is CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)CSc2ccc(C)cc2C)c1C.
What is the InChIKey of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate?
The InChIKey is LSHNRPVWPUJNFQ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-11-7-8-17(12(2)9-11)27-10-18(24)26-16(6)21(25)20-13(3)19(15(5)23)14(4)22-20/h7-9,16,22H,10H2,1-6H3/t16-/m0/s1.
What are the key properties of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate?
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate has a molecular weight of 387.50 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 8886863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).