[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate

C20H24ClNO4S — CID 8012524

IUPAC[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
SMILESCOC[C@@H](C)n1c(C)cc(C(=O)COC(=O)c2cc(SC)ccc2Cl)c1C
InChIInChI=1S/C20H24ClNO4S/c1-12-8-16(14(3)22(12)13(2)10-25-4)19(23)11-26-20(24)17-9-15(27-5)6-7-18(17)21/h6-9,13H,10-11H2,1-5H3/t13-/m1/s1
InChIKeyVLKBOZWWJNOEJF-CYBMUJFWSA-N
MW409.94 g/mol
LogP4.73
Rot. Bonds8

About [2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate

[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate (PubChem CID 8012524) has the molecular formula C20H24ClNO4S and a molecular weight of 409.94 g/mol. Its IUPAC name is [2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
PubChem CID8012524
Molecular FormulaC20H24ClNO4S
Molecular Weight409.94 g/mol
Exact Mass409.11
IUPAC Name[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
SMILESCOC[C@@H](C)n1c(C)cc(C(=O)COC(=O)c2cc(SC)ccc2Cl)c1C
InChIInChI=1S/C20H24ClNO4S/c1-12-8-16(14(3)22(12)13(2)10-25-4)19(23)11-26-20(24)17-9-15(27-5)6-7-18(17)21/h6-9,13H,10-11H2,1-5H3/t13-/m1/s1
InChIKeyVLKBOZWWJNOEJF-CYBMUJFWSA-N
XLogP4.73
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.94
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4-dichlorobenzoate
CID 2409620
[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-bromobenzoate
CID 7775320
[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 7758400
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 2411742
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-methoxybenzoate
CID 7861869
[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 18075368
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7724709
[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-phenylsulfanylacetate
CID 55326166
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507434
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8858041
[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] naphthalene-2-carboxylate
CID 7980653
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 7950018

Frequently Asked Questions

What is the IUPAC name of [2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate?
The IUPAC name of [2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate (CID 8012524) is [2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate.
What is the SMILES notation for [2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate?
The canonical SMILES for [2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate is COC[C@@H](C)n1c(C)cc(C(=O)COC(=O)c2cc(SC)ccc2Cl)c1C.
What is the InChIKey of [2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate?
The InChIKey is VLKBOZWWJNOEJF-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H24ClNO4S/c1-12-8-16(14(3)22(12)13(2)10-25-4)19(23)11-26-20(24)17-9-15(27-5)6-7-18(17)21/h6-9,13H,10-11H2,1-5H3/t13-/m1/s1.
What are the key properties of [2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate?
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate has a molecular weight of 409.94 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate is sourced from PubChem (CID 8012524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).