thiophen-2-yl (2S)-2-[[2-[2-butyl-1-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]propanoate

C23H26ClN3O3S — CID 57310867

IUPACthiophen-2-yl (2S)-2-[[2-[2-butyl-1-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]propanoate
SMILESCCCCc1nc(CC(=O)N[C@@H](C)C(=O)Oc2cccs2)cn1Cc1ccccc1Cl
InChIInChI=1S/C23H26ClN3O3S/c1-3-4-10-20-26-18(15-27(20)14-17-8-5-6-9-19(17)24)13-21(28)25-16(2)23(29)30-22-11-7-12-31-22/h5-9,11-12,15-16H,3-4,10,13-14H2,1-2H3,(H,25,28)/t16-/m0/s1
InChIKeyIYPDEYAXJKQEGS-INIZCTEOSA-N
MW460.00 g/mol
LogP4.64
Rot. Bonds10

About thiophen-2-yl (2S)-2-[[2-[2-butyl-1-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]propanoate

thiophen-2-yl (2S)-2-[[2-[2-butyl-1-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]propanoate (PubChem CID 57310867) 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-butyl-1-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]propanoate.

Molecular Properties

Compound Namethiophen-2-yl (2S)-2-[[2-[2-butyl-1-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]propanoate
PubChem CID57310867
Molecular FormulaC23H26ClN3O3S
Molecular Weight460.00 g/mol
Exact Mass459.14
IUPAC Namethiophen-2-yl (2S)-2-[[2-[2-butyl-1-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]propanoate
SMILESCCCCc1nc(CC(=O)N[C@@H](C)C(=O)Oc2cccs2)cn1Cc1ccccc1Cl
InChIInChI=1S/C23H26ClN3O3S/c1-3-4-10-20-26-18(15-27(20)14-17-8-5-6-9-19(17)24)13-21(28)25-16(2)23(29)30-22-11-7-12-31-22/h5-9,11-12,15-16H,3-4,10,13-14H2,1-2H3,(H,25,28)/t16-/m0/s1
InChIKeyIYPDEYAXJKQEGS-INIZCTEOSA-N
XLogP4.64
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.00
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze thiophen-2-yl (2S)-2-[[2-[2-butyl-1-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]propanoate with MolForge

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Related Compounds

2-[[2-[2-Butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-thiophen-2-ylpropanoic acid
CID 44209825
thiophen-2-yl (2S)-2-[[2-[2-[1-(2,3-dichlorophenyl)pentyl]-1H-imidazol-5-yl]acetyl]amino]propanoate
CID 57060007
thiophen-2-yl (2S)-2-[[2-[2-[1-(2-methylphenyl)pentyl]-1H-imidazol-5-yl]acetyl]amino]propanoate
CID 57172904
thiophen-2-yl (2S)-2-[[2-[2-[1-(2-chlorophenyl)pentyl]-1H-imidazol-5-yl]acetyl]amino]propanoate
CID 57282645
(5-chlorothiophen-2-yl) N-[3-(1H-imidazol-5-yl)-1-[3-methyl-4-(4-methyl-1,4-diazepan-1-yl)anilino]-1-oxopropan-2-yl]carbamate
CID 90773610
2-[[2-[2-Butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-thiophen-3-ylpropanoic acid
CID 9955880

Frequently Asked Questions

What is the IUPAC name of thiophen-2-yl (2S)-2-[[2-[2-butyl-1-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]propanoate?
The IUPAC name of thiophen-2-yl (2S)-2-[[2-[2-butyl-1-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]propanoate (CID 57310867) is thiophen-2-yl (2S)-2-[[2-[2-butyl-1-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]propanoate.
What is the SMILES notation for thiophen-2-yl (2S)-2-[[2-[2-butyl-1-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]propanoate?
The canonical SMILES for thiophen-2-yl (2S)-2-[[2-[2-butyl-1-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]propanoate is CCCCc1nc(CC(=O)N[C@@H](C)C(=O)Oc2cccs2)cn1Cc1ccccc1Cl.
What is the InChIKey of thiophen-2-yl (2S)-2-[[2-[2-butyl-1-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]propanoate?
The InChIKey is IYPDEYAXJKQEGS-INIZCTEOSA-N. The full InChI is InChI=1S/C23H26ClN3O3S/c1-3-4-10-20-26-18(15-27(20)14-17-8-5-6-9-19(17)24)13-21(28)25-16(2)23(29)30-22-11-7-12-31-22/h5-9,11-12,15-16H,3-4,10,13-14H2,1-2H3,(H,25,28)/t16-/m0/s1.
What are the key properties of thiophen-2-yl (2S)-2-[[2-[2-butyl-1-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]propanoate?
thiophen-2-yl (2S)-2-[[2-[2-butyl-1-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]propanoate has a molecular weight of 460.00 g/mol, XLogP of 4.64, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-2-yl (2S)-2-[[2-[2-butyl-1-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]propanoate is sourced from PubChem (CID 57310867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).