5-[5-(2-chlorophenyl)tetrazol-2-yl]-4-oxo-3-(4-phenylbutanethioylamino)pentanoic acid

C22H22ClN5O3S — CID 19707163

IUPAC5-[5-(2-chlorophenyl)tetrazol-2-yl]-4-oxo-3-(4-phenylbutanethioylamino)pentanoic acid
SMILESO=C(O)CC(NC(=S)CCCc1ccccc1)C(=O)Cn1nnc(-c2ccccc2Cl)n1
InChIInChI=1S/C22H22ClN5O3S/c23-17-11-5-4-10-16(17)22-25-27-28(26-22)14-19(29)18(13-21(30)31)24-20(32)12-6-9-15-7-2-1-3-8-15/h1-5,7-8,10-11,18H,6,9,12-14H2,(H,24,32)(H,30,31)
InChIKeyJYTPGOCQLDXUGA-UHFFFAOYSA-N
MW471.97 g/mol
LogP3.35
Rot. Bonds11

About 5-[5-(2-chlorophenyl)tetrazol-2-yl]-4-oxo-3-(4-phenylbutanethioylamino)pentanoic acid

5-[5-(2-chlorophenyl)tetrazol-2-yl]-4-oxo-3-(4-phenylbutanethioylamino)pentanoic acid (PubChem CID 19707163) has the molecular formula C22H22ClN5O3S and a molecular weight of 471.97 g/mol. Its IUPAC name is 5-[5-(2-chlorophenyl)tetrazol-2-yl]-4-oxo-3-(4-phenylbutanethioylamino)pentanoic acid.

Molecular Properties

Compound Name5-[5-(2-chlorophenyl)tetrazol-2-yl]-4-oxo-3-(4-phenylbutanethioylamino)pentanoic acid
PubChem CID19707163
Molecular FormulaC22H22ClN5O3S
Molecular Weight471.97 g/mol
Exact Mass471.11
IUPAC Name5-[5-(2-chlorophenyl)tetrazol-2-yl]-4-oxo-3-(4-phenylbutanethioylamino)pentanoic acid
SMILESO=C(O)CC(NC(=S)CCCc1ccccc1)C(=O)Cn1nnc(-c2ccccc2Cl)n1
InChIInChI=1S/C22H22ClN5O3S/c23-17-11-5-4-10-16(17)22-25-27-28(26-22)14-19(29)18(13-21(30)31)24-20(32)12-6-9-15-7-2-1-3-8-15/h1-5,7-8,10-11,18H,6,9,12-14H2,(H,24,32)(H,30,31)
InChIKeyJYTPGOCQLDXUGA-UHFFFAOYSA-N
XLogP3.35
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.97
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(2-chlorophenyl)tetrazol-2-yl]-4-oxo-3-(4-phenylbutanethioylamino)pentanoic acid?
The IUPAC name of 5-[5-(2-chlorophenyl)tetrazol-2-yl]-4-oxo-3-(4-phenylbutanethioylamino)pentanoic acid (CID 19707163) is 5-[5-(2-chlorophenyl)tetrazol-2-yl]-4-oxo-3-(4-phenylbutanethioylamino)pentanoic acid.
What is the SMILES notation for 5-[5-(2-chlorophenyl)tetrazol-2-yl]-4-oxo-3-(4-phenylbutanethioylamino)pentanoic acid?
The canonical SMILES for 5-[5-(2-chlorophenyl)tetrazol-2-yl]-4-oxo-3-(4-phenylbutanethioylamino)pentanoic acid is O=C(O)CC(NC(=S)CCCc1ccccc1)C(=O)Cn1nnc(-c2ccccc2Cl)n1.
What is the InChIKey of 5-[5-(2-chlorophenyl)tetrazol-2-yl]-4-oxo-3-(4-phenylbutanethioylamino)pentanoic acid?
The InChIKey is JYTPGOCQLDXUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O3S/c23-17-11-5-4-10-16(17)22-25-27-28(26-22)14-19(29)18(13-21(30)31)24-20(32)12-6-9-15-7-2-1-3-8-15/h1-5,7-8,10-11,18H,6,9,12-14H2,(H,24,32)(H,30,31).
What are the key properties of 5-[5-(2-chlorophenyl)tetrazol-2-yl]-4-oxo-3-(4-phenylbutanethioylamino)pentanoic acid?
5-[5-(2-chlorophenyl)tetrazol-2-yl]-4-oxo-3-(4-phenylbutanethioylamino)pentanoic acid has a molecular weight of 471.97 g/mol, XLogP of 3.35, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2-chlorophenyl)tetrazol-2-yl]-4-oxo-3-(4-phenylbutanethioylamino)pentanoic acid is sourced from PubChem (CID 19707163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).