thiophen-2-yl (2S)-2-[[2-[2-[1-(2-chlorophenyl)pentyl]-1H-imidazol-5-yl]acetyl]amino]propanoate

C23H26ClN3O3S — CID 57282645

IUPACthiophen-2-yl (2S)-2-[[2-[2-[1-(2-chlorophenyl)pentyl]-1H-imidazol-5-yl]acetyl]amino]propanoate
SMILESCCCCC(c1ncc(CC(=O)N[C@@H](C)C(=O)Oc2cccs2)[nH]1)c1ccccc1Cl
InChIInChI=1S/C23H26ClN3O3S/c1-3-4-8-18(17-9-5-6-10-19(17)24)22-25-14-16(27-22)13-20(28)26-15(2)23(29)30-21-11-7-12-31-21/h5-7,9-12,14-15,18H,3-4,8,13H2,1-2H3,(H,25,27)(H,26,28)/t15-,18?/m0/s1
InChIKeyAEGSMNQYAXUTAI-BUSXIPJBSA-N
MW460.00 g/mol
LogP5.10
Rot. Bonds10

About thiophen-2-yl (2S)-2-[[2-[2-[1-(2-chlorophenyl)pentyl]-1H-imidazol-5-yl]acetyl]amino]propanoate

thiophen-2-yl (2S)-2-[[2-[2-[1-(2-chlorophenyl)pentyl]-1H-imidazol-5-yl]acetyl]amino]propanoate (PubChem CID 57282645) has the molecular formula C23H26ClN3O3S and a molecular weight of 460.00 g/mol. Its IUPAC name is thiophen-2-yl (2S)-2-[[2-[2-[1-(2-chlorophenyl)pentyl]-1H-imidazol-5-yl]acetyl]amino]propanoate.

Molecular Properties

Compound Namethiophen-2-yl (2S)-2-[[2-[2-[1-(2-chlorophenyl)pentyl]-1H-imidazol-5-yl]acetyl]amino]propanoate
PubChem CID57282645
Molecular FormulaC23H26ClN3O3S
Molecular Weight460.00 g/mol
Exact Mass459.14
IUPAC Namethiophen-2-yl (2S)-2-[[2-[2-[1-(2-chlorophenyl)pentyl]-1H-imidazol-5-yl]acetyl]amino]propanoate
SMILESCCCCC(c1ncc(CC(=O)N[C@@H](C)C(=O)Oc2cccs2)[nH]1)c1ccccc1Cl
InChIInChI=1S/C23H26ClN3O3S/c1-3-4-8-18(17-9-5-6-10-19(17)24)22-25-14-16(27-22)13-20(28)26-15(2)23(29)30-21-11-7-12-31-21/h5-7,9-12,14-15,18H,3-4,8,13H2,1-2H3,(H,25,27)(H,26,28)/t15-,18?/m0/s1
InChIKeyAEGSMNQYAXUTAI-BUSXIPJBSA-N
XLogP5.10
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.00
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of thiophen-2-yl (2S)-2-[[2-[2-[1-(2-chlorophenyl)pentyl]-1H-imidazol-5-yl]acetyl]amino]propanoate?
The IUPAC name of thiophen-2-yl (2S)-2-[[2-[2-[1-(2-chlorophenyl)pentyl]-1H-imidazol-5-yl]acetyl]amino]propanoate (CID 57282645) is thiophen-2-yl (2S)-2-[[2-[2-[1-(2-chlorophenyl)pentyl]-1H-imidazol-5-yl]acetyl]amino]propanoate.
What is the SMILES notation for thiophen-2-yl (2S)-2-[[2-[2-[1-(2-chlorophenyl)pentyl]-1H-imidazol-5-yl]acetyl]amino]propanoate?
The canonical SMILES for thiophen-2-yl (2S)-2-[[2-[2-[1-(2-chlorophenyl)pentyl]-1H-imidazol-5-yl]acetyl]amino]propanoate is CCCCC(c1ncc(CC(=O)N[C@@H](C)C(=O)Oc2cccs2)[nH]1)c1ccccc1Cl.
What is the InChIKey of thiophen-2-yl (2S)-2-[[2-[2-[1-(2-chlorophenyl)pentyl]-1H-imidazol-5-yl]acetyl]amino]propanoate?
The InChIKey is AEGSMNQYAXUTAI-BUSXIPJBSA-N. The full InChI is InChI=1S/C23H26ClN3O3S/c1-3-4-8-18(17-9-5-6-10-19(17)24)22-25-14-16(27-22)13-20(28)26-15(2)23(29)30-21-11-7-12-31-21/h5-7,9-12,14-15,18H,3-4,8,13H2,1-2H3,(H,25,27)(H,26,28)/t15-,18?/m0/s1.
What are the key properties of thiophen-2-yl (2S)-2-[[2-[2-[1-(2-chlorophenyl)pentyl]-1H-imidazol-5-yl]acetyl]amino]propanoate?
thiophen-2-yl (2S)-2-[[2-[2-[1-(2-chlorophenyl)pentyl]-1H-imidazol-5-yl]acetyl]amino]propanoate has a molecular weight of 460.00 g/mol, XLogP of 5.10, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-2-yl (2S)-2-[[2-[2-[1-(2-chlorophenyl)pentyl]-1H-imidazol-5-yl]acetyl]amino]propanoate is sourced from PubChem (CID 57282645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).