[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 5-nitro-2-phenylsulfanylbenzoate

C26H26N2O6S — CID 26058020

IUPAC[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 5-nitro-2-phenylsulfanylbenzoate
SMILESCc1cc(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2Sc2ccccc2)c(C)n1C[C@@H]1CCCO1
InChIInChI=1S/C26H26N2O6S/c1-17-13-22(18(2)27(17)15-20-7-6-12-33-20)24(29)16-34-26(30)23-14-19(28(31)32)10-11-25(23)35-21-8-4-3-5-9-21/h3-5,8-11,13-14,20H,6-7,12,15-16H2,1-2H3/t20-/m0/s1
InChIKeyMDXGSLXTVZZZBX-FQEVSTJZSA-N
MW494.57 g/mol
LogP5.38
Rot. Bonds9

About [2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 5-nitro-2-phenylsulfanylbenzoate

[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 5-nitro-2-phenylsulfanylbenzoate (PubChem CID 26058020) has the molecular formula C26H26N2O6S and a molecular weight of 494.57 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 5-nitro-2-phenylsulfanylbenzoate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 5-nitro-2-phenylsulfanylbenzoate
PubChem CID26058020
Molecular FormulaC26H26N2O6S
Molecular Weight494.57 g/mol
Exact Mass494.15
IUPAC Name[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 5-nitro-2-phenylsulfanylbenzoate
SMILESCc1cc(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2Sc2ccccc2)c(C)n1C[C@@H]1CCCO1
InChIInChI=1S/C26H26N2O6S/c1-17-13-22(18(2)27(17)15-20-7-6-12-33-20)24(29)16-34-26(30)23-14-19(28(31)32)10-11-25(23)35-21-8-4-3-5-9-21/h3-5,8-11,13-14,20H,6-7,12,15-16H2,1-2H3/t20-/m0/s1
InChIKeyMDXGSLXTVZZZBX-FQEVSTJZSA-N
XLogP5.38
TPSA100.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.57
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate
CID 3522283
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-nitrobenzoate
CID 2653760
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 3548903
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 7769902
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2653769
[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852533
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] naphthalene-1-carboxylate
CID 2659525
[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate
CID 2653723
[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2,2-diphenylacetate
CID 2092425
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
CID 3965330
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2124785
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-phenylquinoline-4-carboxylate
CID 5094441

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 5-nitro-2-phenylsulfanylbenzoate?
The IUPAC name of [2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 5-nitro-2-phenylsulfanylbenzoate (CID 26058020) is [2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 5-nitro-2-phenylsulfanylbenzoate.
What is the SMILES notation for [2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 5-nitro-2-phenylsulfanylbenzoate?
The canonical SMILES for [2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 5-nitro-2-phenylsulfanylbenzoate is Cc1cc(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2Sc2ccccc2)c(C)n1C[C@@H]1CCCO1.
What is the InChIKey of [2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 5-nitro-2-phenylsulfanylbenzoate?
The InChIKey is MDXGSLXTVZZZBX-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H26N2O6S/c1-17-13-22(18(2)27(17)15-20-7-6-12-33-20)24(29)16-34-26(30)23-14-19(28(31)32)10-11-25(23)35-21-8-4-3-5-9-21/h3-5,8-11,13-14,20H,6-7,12,15-16H2,1-2H3/t20-/m0/s1.
What are the key properties of [2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 5-nitro-2-phenylsulfanylbenzoate?
[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 5-nitro-2-phenylsulfanylbenzoate has a molecular weight of 494.57 g/mol, XLogP of 5.38, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 5-nitro-2-phenylsulfanylbenzoate is sourced from PubChem (CID 26058020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).