propan-2-yl 3-(2-chlorophenyl)-3-[[2-(5-oxo-4-thiophen-2-yltetrazol-1-yl)acetyl]amino]propanoate

C19H20ClN5O4S — CID 24603782

IUPACpropan-2-yl 3-(2-chlorophenyl)-3-[[2-(5-oxo-4-thiophen-2-yltetrazol-1-yl)acetyl]amino]propanoate
SMILESCC(C)OC(=O)CC(NC(=O)Cn1nnn(-c2cccs2)c1=O)c1ccccc1Cl
InChIInChI=1S/C19H20ClN5O4S/c1-12(2)29-18(27)10-15(13-6-3-4-7-14(13)20)21-16(26)11-24-19(28)25(23-22-24)17-8-5-9-30-17/h3-9,12,15H,10-11H2,1-2H3,(H,21,26)
InChIKeyQLTBRZYWTCSMHT-UHFFFAOYSA-N
MW449.92 g/mol
LogP2.34
Rot. Bonds8

About propan-2-yl 3-(2-chlorophenyl)-3-[[2-(5-oxo-4-thiophen-2-yltetrazol-1-yl)acetyl]amino]propanoate

propan-2-yl 3-(2-chlorophenyl)-3-[[2-(5-oxo-4-thiophen-2-yltetrazol-1-yl)acetyl]amino]propanoate (PubChem CID 24603782) has the molecular formula C19H20ClN5O4S and a molecular weight of 449.92 g/mol. Its IUPAC name is propan-2-yl 3-(2-chlorophenyl)-3-[[2-(5-oxo-4-thiophen-2-yltetrazol-1-yl)acetyl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-(2-chlorophenyl)-3-[[2-(5-oxo-4-thiophen-2-yltetrazol-1-yl)acetyl]amino]propanoate
PubChem CID24603782
Molecular FormulaC19H20ClN5O4S
Molecular Weight449.92 g/mol
Exact Mass449.09
IUPAC Namepropan-2-yl 3-(2-chlorophenyl)-3-[[2-(5-oxo-4-thiophen-2-yltetrazol-1-yl)acetyl]amino]propanoate
SMILESCC(C)OC(=O)CC(NC(=O)Cn1nnn(-c2cccs2)c1=O)c1ccccc1Cl
InChIInChI=1S/C19H20ClN5O4S/c1-12(2)29-18(27)10-15(13-6-3-4-7-14(13)20)21-16(26)11-24-19(28)25(23-22-24)17-8-5-9-30-17/h3-9,12,15H,10-11H2,1-2H3,(H,21,26)
InChIKeyQLTBRZYWTCSMHT-UHFFFAOYSA-N
XLogP2.34
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.92
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(2-chlorophenyl)-3-[[2-(5-oxo-4-thiophen-2-yltetrazol-1-yl)acetyl]amino]propanoate?
The IUPAC name of propan-2-yl 3-(2-chlorophenyl)-3-[[2-(5-oxo-4-thiophen-2-yltetrazol-1-yl)acetyl]amino]propanoate (CID 24603782) is propan-2-yl 3-(2-chlorophenyl)-3-[[2-(5-oxo-4-thiophen-2-yltetrazol-1-yl)acetyl]amino]propanoate.
What is the SMILES notation for propan-2-yl 3-(2-chlorophenyl)-3-[[2-(5-oxo-4-thiophen-2-yltetrazol-1-yl)acetyl]amino]propanoate?
The canonical SMILES for propan-2-yl 3-(2-chlorophenyl)-3-[[2-(5-oxo-4-thiophen-2-yltetrazol-1-yl)acetyl]amino]propanoate is CC(C)OC(=O)CC(NC(=O)Cn1nnn(-c2cccs2)c1=O)c1ccccc1Cl.
What is the InChIKey of propan-2-yl 3-(2-chlorophenyl)-3-[[2-(5-oxo-4-thiophen-2-yltetrazol-1-yl)acetyl]amino]propanoate?
The InChIKey is QLTBRZYWTCSMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O4S/c1-12(2)29-18(27)10-15(13-6-3-4-7-14(13)20)21-16(26)11-24-19(28)25(23-22-24)17-8-5-9-30-17/h3-9,12,15H,10-11H2,1-2H3,(H,21,26).
What are the key properties of propan-2-yl 3-(2-chlorophenyl)-3-[[2-(5-oxo-4-thiophen-2-yltetrazol-1-yl)acetyl]amino]propanoate?
propan-2-yl 3-(2-chlorophenyl)-3-[[2-(5-oxo-4-thiophen-2-yltetrazol-1-yl)acetyl]amino]propanoate has a molecular weight of 449.92 g/mol, XLogP of 2.34, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(2-chlorophenyl)-3-[[2-(5-oxo-4-thiophen-2-yltetrazol-1-yl)acetyl]amino]propanoate is sourced from PubChem (CID 24603782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).