thiophen-2-yl (2S)-2-[[2-[2-[1-(2,3-dichlorophenyl)pentyl]-1H-imidazol-5-yl]acetyl]amino]propanoate

C23H25Cl2N3O3S — CID 57060007

IUPACthiophen-2-yl (2S)-2-[[2-[2-[1-(2,3-dichlorophenyl)pentyl]-1H-imidazol-5-yl]acetyl]amino]propanoate
SMILESCCCCC(c1ncc(CC(=O)N[C@@H](C)C(=O)Oc2cccs2)[nH]1)c1cccc(Cl)c1Cl
InChIInChI=1S/C23H25Cl2N3O3S/c1-3-4-7-17(16-8-5-9-18(24)21(16)25)22-26-13-15(28-22)12-19(29)27-14(2)23(30)31-20-10-6-11-32-20/h5-6,8-11,13-14,17H,3-4,7,12H2,1-2H3,(H,26,28)(H,27,29)/t14-,17?/m0/s1
InChIKeyLBUUIQOIYTWCDJ-MBIQTGHCSA-N
MW494.44 g/mol
LogP5.75
Rot. Bonds10

About thiophen-2-yl (2S)-2-[[2-[2-[1-(2,3-dichlorophenyl)pentyl]-1H-imidazol-5-yl]acetyl]amino]propanoate

thiophen-2-yl (2S)-2-[[2-[2-[1-(2,3-dichlorophenyl)pentyl]-1H-imidazol-5-yl]acetyl]amino]propanoate (PubChem CID 57060007) has the molecular formula C23H25Cl2N3O3S and a molecular weight of 494.44 g/mol. Its IUPAC name is thiophen-2-yl (2S)-2-[[2-[2-[1-(2,3-dichlorophenyl)pentyl]-1H-imidazol-5-yl]acetyl]amino]propanoate.

Molecular Properties

Compound Namethiophen-2-yl (2S)-2-[[2-[2-[1-(2,3-dichlorophenyl)pentyl]-1H-imidazol-5-yl]acetyl]amino]propanoate
PubChem CID57060007
Molecular FormulaC23H25Cl2N3O3S
Molecular Weight494.44 g/mol
Exact Mass493.10
IUPAC Namethiophen-2-yl (2S)-2-[[2-[2-[1-(2,3-dichlorophenyl)pentyl]-1H-imidazol-5-yl]acetyl]amino]propanoate
SMILESCCCCC(c1ncc(CC(=O)N[C@@H](C)C(=O)Oc2cccs2)[nH]1)c1cccc(Cl)c1Cl
InChIInChI=1S/C23H25Cl2N3O3S/c1-3-4-7-17(16-8-5-9-18(24)21(16)25)22-26-13-15(28-22)12-19(29)27-14(2)23(30)31-20-10-6-11-32-20/h5-6,8-11,13-14,17H,3-4,7,12H2,1-2H3,(H,26,28)(H,27,29)/t14-,17?/m0/s1
InChIKeyLBUUIQOIYTWCDJ-MBIQTGHCSA-N
XLogP5.75
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.44
LogP ≤ 55.75
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-(2,3-dichlorophenyl)pentyl]-1H-imidazol-5-yl]acetyl]amino]propanoate?
The IUPAC name of thiophen-2-yl (2S)-2-[[2-[2-[1-(2,3-dichlorophenyl)pentyl]-1H-imidazol-5-yl]acetyl]amino]propanoate (CID 57060007) is thiophen-2-yl (2S)-2-[[2-[2-[1-(2,3-dichlorophenyl)pentyl]-1H-imidazol-5-yl]acetyl]amino]propanoate.
What is the SMILES notation for thiophen-2-yl (2S)-2-[[2-[2-[1-(2,3-dichlorophenyl)pentyl]-1H-imidazol-5-yl]acetyl]amino]propanoate?
The canonical SMILES for thiophen-2-yl (2S)-2-[[2-[2-[1-(2,3-dichlorophenyl)pentyl]-1H-imidazol-5-yl]acetyl]amino]propanoate is CCCCC(c1ncc(CC(=O)N[C@@H](C)C(=O)Oc2cccs2)[nH]1)c1cccc(Cl)c1Cl.
What is the InChIKey of thiophen-2-yl (2S)-2-[[2-[2-[1-(2,3-dichlorophenyl)pentyl]-1H-imidazol-5-yl]acetyl]amino]propanoate?
The InChIKey is LBUUIQOIYTWCDJ-MBIQTGHCSA-N. The full InChI is InChI=1S/C23H25Cl2N3O3S/c1-3-4-7-17(16-8-5-9-18(24)21(16)25)22-26-13-15(28-22)12-19(29)27-14(2)23(30)31-20-10-6-11-32-20/h5-6,8-11,13-14,17H,3-4,7,12H2,1-2H3,(H,26,28)(H,27,29)/t14-,17?/m0/s1.
What are the key properties of thiophen-2-yl (2S)-2-[[2-[2-[1-(2,3-dichlorophenyl)pentyl]-1H-imidazol-5-yl]acetyl]amino]propanoate?
thiophen-2-yl (2S)-2-[[2-[2-[1-(2,3-dichlorophenyl)pentyl]-1H-imidazol-5-yl]acetyl]amino]propanoate has a molecular weight of 494.44 g/mol, XLogP of 5.75, 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-(2,3-dichlorophenyl)pentyl]-1H-imidazol-5-yl]acetyl]amino]propanoate is sourced from PubChem (CID 57060007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).