ethyl 3-[[2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetyl]amino]benzoate

C25H24N4O4S — CID 92714677

IUPACethyl 3-[[2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C[S@@](=O)Cc2cnn(-c3ccccc3)c2-n2cccc2)c1
InChIInChI=1S/C25H24N4O4S/c1-2-33-25(31)19-9-8-10-21(15-19)27-23(30)18-34(32)17-20-16-26-29(22-11-4-3-5-12-22)24(20)28-13-6-7-14-28/h3-16H,2,17-18H2,1H3,(H,27,30)/t34-/m0/s1
InChIKeyDGGLDQNAJWQTSB-UMSFTDKQSA-N
MW476.56 g/mol
LogP3.73
Rot. Bonds9

About ethyl 3-[[2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetyl]amino]benzoate

ethyl 3-[[2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetyl]amino]benzoate (PubChem CID 92714677) has the molecular formula C25H24N4O4S and a molecular weight of 476.56 g/mol. Its IUPAC name is ethyl 3-[[2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetyl]amino]benzoate
PubChem CID92714677
Molecular FormulaC25H24N4O4S
Molecular Weight476.56 g/mol
Exact Mass476.15
IUPAC Nameethyl 3-[[2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C[S@@](=O)Cc2cnn(-c3ccccc3)c2-n2cccc2)c1
InChIInChI=1S/C25H24N4O4S/c1-2-33-25(31)19-9-8-10-21(15-19)27-23(30)18-34(32)17-20-16-26-29(22-11-4-3-5-12-22)24(20)28-13-6-7-14-28/h3-16H,2,17-18H2,1H3,(H,27,30)/t34-/m0/s1
InChIKeyDGGLDQNAJWQTSB-UMSFTDKQSA-N
XLogP3.73
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[[2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetyl]amino]benzoate with MolForge

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Related Compounds

N-[1-(1-adamantyl)ethyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide
CID 46360493
2-[(R)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]-N-[(3R)-3-pyrrolidin-1-ylbutyl]acetamide
CID 92714741
1-(3-methylphenyl)-3-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)urea
CID 11428281
ethyl 4-[3-(1,5-diphenylpyrazol-4-yl)propanoylamino]benzoate
CID 174476063
ethyl 3-(3-oxobutanoylamino)benzoate
CID 18072873
N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-2-[(R)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide
CID 98475761
ethyl 3-acetamidobenzoate
CID 700589
ethyl 3-[3-(2-fluorophenyl)propanoylamino]benzoate
CID 9228364
ethyl 3-[[2-(2-phenyl-1,3-oxazol-4-yl)acetyl]amino]benzoate
CID 51262315
ethyl 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]benzoate
CID 9228238
ethyl 3-[3-(2-methoxyphenyl)propanoylamino]benzoate
CID 9228232
ethyl 1-[3-(3-aminopropanoylamino)phenyl]-5-methylpyrazole-4-carboxylate;hydrochloride
CID 119294307

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetyl]amino]benzoate (CID 92714677) is ethyl 3-[[2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)C[S@@](=O)Cc2cnn(-c3ccccc3)c2-n2cccc2)c1.
What is the InChIKey of ethyl 3-[[2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetyl]amino]benzoate?
The InChIKey is DGGLDQNAJWQTSB-UMSFTDKQSA-N. The full InChI is InChI=1S/C25H24N4O4S/c1-2-33-25(31)19-9-8-10-21(15-19)27-23(30)18-34(32)17-20-16-26-29(22-11-4-3-5-12-22)24(20)28-13-6-7-14-28/h3-16H,2,17-18H2,1H3,(H,27,30)/t34-/m0/s1.
What are the key properties of ethyl 3-[[2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetyl]amino]benzoate?
ethyl 3-[[2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetyl]amino]benzoate has a molecular weight of 476.56 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetyl]amino]benzoate is sourced from PubChem (CID 92714677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).