[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate

C25H24ClNO5S — CID 2099324

IUPAC[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
SMILESCSc1ccc(Cl)c(C(=O)OCC(=O)c2cc(C)n(C[C@H]3COc4ccccc4O3)c2C)c1
InChIInChI=1S/C25H24ClNO5S/c1-15-10-19(22(28)14-31-25(29)20-11-18(33-3)8-9-21(20)26)16(2)27(15)12-17-13-30-23-6-4-5-7-24(23)32-17/h4-11,17H,12-14H2,1-3H3/t17-/m0/s1
InChIKeyCZXWAKGORRCVCI-KRWDZBQOSA-N
MW485.99 g/mol
LogP5.36
Rot. Bonds7

About [2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate

[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate (PubChem CID 2099324) has the molecular formula C25H24ClNO5S and a molecular weight of 485.99 g/mol. Its IUPAC name is [2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
PubChem CID2099324
Molecular FormulaC25H24ClNO5S
Molecular Weight485.99 g/mol
Exact Mass485.11
IUPAC Name[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
SMILESCSc1ccc(Cl)c(C(=O)OCC(=O)c2cc(C)n(C[C@H]3COc4ccccc4O3)c2C)c1
InChIInChI=1S/C25H24ClNO5S/c1-15-10-19(22(28)14-31-25(29)20-11-18(33-3)8-9-21(20)26)16(2)27(15)12-17-13-30-23-6-4-5-7-24(23)32-17/h4-11,17H,12-14H2,1-3H3/t17-/m0/s1
InChIKeyCZXWAKGORRCVCI-KRWDZBQOSA-N
XLogP5.36
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.99
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate with MolForge

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Related Compounds

[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,6-dichlorobenzoate
CID 3978162
[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dimethylbenzoate
CID 2100454
[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,4-difluorobenzoate
CID 4031784
[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 46822990
[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2102276
[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 4242074
[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-4-carboxylate
CID 2626194
[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methylfuran-2-carboxylate
CID 18271732
[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 3925418
[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 3664752
[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 2097793
[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 4034276

Frequently Asked Questions

What is the IUPAC name of [2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate?
The IUPAC name of [2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate (CID 2099324) is [2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate.
What is the SMILES notation for [2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate?
The canonical SMILES for [2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate is CSc1ccc(Cl)c(C(=O)OCC(=O)c2cc(C)n(C[C@H]3COc4ccccc4O3)c2C)c1.
What is the InChIKey of [2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate?
The InChIKey is CZXWAKGORRCVCI-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H24ClNO5S/c1-15-10-19(22(28)14-31-25(29)20-11-18(33-3)8-9-21(20)26)16(2)27(15)12-17-13-30-23-6-4-5-7-24(23)32-17/h4-11,17H,12-14H2,1-3H3/t17-/m0/s1.
What are the key properties of [2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate?
[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate has a molecular weight of 485.99 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate is sourced from PubChem (CID 2099324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).