methyl 2-[[2-[(5-benzyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate

C23H21N5O3S — CID 16832388

IUPACmethyl 2-[[2-[(5-benzyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nnc(Cc2ccccc2)n1-n1cccc1
InChIInChI=1S/C23H21N5O3S/c1-31-22(30)18-11-5-6-12-19(18)24-21(29)16-32-23-26-25-20(15-17-9-3-2-4-10-17)28(23)27-13-7-8-14-27/h2-14H,15-16H2,1H3,(H,24,29)
InChIKeyHWZYMLYJDNNEMT-UHFFFAOYSA-N
MW447.52 g/mol
LogP3.50
Rot. Bonds8

About methyl 2-[[2-[(5-benzyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate

methyl 2-[[2-[(5-benzyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 16832388) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is methyl 2-[[2-[(5-benzyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(5-benzyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID16832388
Molecular FormulaC23H21N5O3S
Molecular Weight447.52 g/mol
Exact Mass447.14
IUPAC Namemethyl 2-[[2-[(5-benzyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nnc(Cc2ccccc2)n1-n1cccc1
InChIInChI=1S/C23H21N5O3S/c1-31-22(30)18-11-5-6-12-19(18)24-21(29)16-32-23-26-25-20(15-17-9-3-2-4-10-17)28(23)27-13-7-8-14-27/h2-14H,15-16H2,1H3,(H,24,29)
InChIKeyHWZYMLYJDNNEMT-UHFFFAOYSA-N
XLogP3.50
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(5-benzyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[(5-benzyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (CID 16832388) is methyl 2-[[2-[(5-benzyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[(5-benzyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[(5-benzyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1nnc(Cc2ccccc2)n1-n1cccc1.
What is the InChIKey of methyl 2-[[2-[(5-benzyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is HWZYMLYJDNNEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S/c1-31-22(30)18-11-5-6-12-19(18)24-21(29)16-32-23-26-25-20(15-17-9-3-2-4-10-17)28(23)27-13-7-8-14-27/h2-14H,15-16H2,1H3,(H,24,29).
What are the key properties of methyl 2-[[2-[(5-benzyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
methyl 2-[[2-[(5-benzyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 447.52 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(5-benzyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 16832388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).