[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate

C18H19NO5S — CID 11926860

IUPAC[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccccc2[S@@](C)=O)c1C
InChIInChI=1S/C18H19NO5S/c1-10-16(12(3)20)11(2)19-17(10)14(21)9-24-18(22)13-7-5-6-8-15(13)25(4)23/h5-8,19H,9H2,1-4H3/t25-/m1/s1
InChIKeyOMXNKYGMTPICRR-RUZDIDTESA-N
MW361.42 g/mol
LogP2.61
Rot. Bonds6

About [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate (PubChem CID 11926860) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate.

Molecular Properties

Compound Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
PubChem CID11926860
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccccc2[S@@](C)=O)c1C
InChIInChI=1S/C18H19NO5S/c1-10-16(12(3)20)11(2)19-17(10)14(21)9-24-18(22)13-7-5-6-8-15(13)25(4)23/h5-8,19H,9H2,1-4H3/t25-/m1/s1
InChIKeyOMXNKYGMTPICRR-RUZDIDTESA-N
XLogP2.61
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564204
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(butylamino)benzoate
CID 7150134
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] naphthalene-2-carboxylate
CID 2626814
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
CID 7771188
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 3634245
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009299
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7193619
ethyl 2,4-dimethyl-5-[2-(naphthalene-1-carbonyloxy)acetyl]-1H-pyrrole-3-carboxylate
CID 5145291
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 2699776
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 2699723
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-ethoxybenzoate
CID 2699760
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2630035

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate?
The IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate (CID 11926860) is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate.
What is the SMILES notation for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate?
The canonical SMILES for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate is CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccccc2[S@@](C)=O)c1C.
What is the InChIKey of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate?
The InChIKey is OMXNKYGMTPICRR-RUZDIDTESA-N. The full InChI is InChI=1S/C18H19NO5S/c1-10-16(12(3)20)11(2)19-17(10)14(21)9-24-18(22)13-7-5-6-8-15(13)25(4)23/h5-8,19H,9H2,1-4H3/t25-/m1/s1.
What are the key properties of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate?
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate has a molecular weight of 361.42 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate is sourced from PubChem (CID 11926860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).