methyl 3-(2-chlorophenyl)-3-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]propanoate

C18H17Cl2NO4S — CID 55430137

IUPACmethyl 3-(2-chlorophenyl)-3-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)CCC(=O)c1ccc(Cl)s1)c1ccccc1Cl
InChIInChI=1S/C18H17Cl2NO4S/c1-25-18(24)10-13(11-4-2-3-5-12(11)19)21-17(23)9-6-14(22)15-7-8-16(20)26-15/h2-5,7-8,13H,6,9-10H2,1H3,(H,21,23)
InChIKeyXDFXBROZRQSUGH-UHFFFAOYSA-N
MW414.31 g/mol
LogP4.44
Rot. Bonds8

About methyl 3-(2-chlorophenyl)-3-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]propanoate

methyl 3-(2-chlorophenyl)-3-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]propanoate (PubChem CID 55430137) has the molecular formula C18H17Cl2NO4S and a molecular weight of 414.31 g/mol. Its IUPAC name is methyl 3-(2-chlorophenyl)-3-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(2-chlorophenyl)-3-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]propanoate
PubChem CID55430137
Molecular FormulaC18H17Cl2NO4S
Molecular Weight414.31 g/mol
Exact Mass413.03
IUPAC Namemethyl 3-(2-chlorophenyl)-3-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)CCC(=O)c1ccc(Cl)s1)c1ccccc1Cl
InChIInChI=1S/C18H17Cl2NO4S/c1-25-18(24)10-13(11-4-2-3-5-12(11)19)21-17(23)9-6-14(22)15-7-8-16(20)26-15/h2-5,7-8,13H,6,9-10H2,1H3,(H,21,23)
InChIKeyXDFXBROZRQSUGH-UHFFFAOYSA-N
XLogP4.44
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.31
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-(2-chlorophenyl)-3-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]propanoate with MolForge

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Related Compounds

methyl 3-(2-chlorophenyl)-3-(5-methoxypentanoylamino)propanoate
CID 86871718
methyl 3-(2-chlorophenyl)-3-[(5-methylthiophene-2-carbonyl)amino]propanoate
CID 51256790
methyl 3-(2-chlorophenyl)-3-[3-(thiophene-2-carbonylamino)propanoylamino]propanoate
CID 51256884
methyl 3-(2-chlorophenyl)-3-[3-(4-methoxyphenyl)propanoylamino]propanoate
CID 51256852
4-(5-chlorothiophen-2-yl)-4-oxo-N-(1-phenylethyl)butanamide
CID 46652279
methyl (2S)-2-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]-3-phenylpropanoate
CID 2576698
methyl 3-(2-chlorophenyl)-3-[3-(2,4-dimethylphenyl)propanoylamino]propanoate
CID 55474500
4-(5-chlorothiophen-2-yl)-N-methoxy-4-oxobutanamide
CID 43054602
methyl 3-(2-chlorophenyl)-3-[[2-(4-chlorophenyl)sulfanylacetyl]amino]propanoate
CID 55440619
methyl (3R)-3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91018494
methyl (3S)-3-(2-chlorophenyl)-3-[(2-pyrazol-1-ylacetyl)amino]propanoate
CID 94017890
methyl 3-(2-chlorophenyl)-3-[3-(4-fluorophenyl)butanoylamino]propanoate
CID 55925524

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chlorophenyl)-3-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]propanoate?
The IUPAC name of methyl 3-(2-chlorophenyl)-3-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]propanoate (CID 55430137) is methyl 3-(2-chlorophenyl)-3-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]propanoate.
What is the SMILES notation for methyl 3-(2-chlorophenyl)-3-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]propanoate?
The canonical SMILES for methyl 3-(2-chlorophenyl)-3-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]propanoate is COC(=O)CC(NC(=O)CCC(=O)c1ccc(Cl)s1)c1ccccc1Cl.
What is the InChIKey of methyl 3-(2-chlorophenyl)-3-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]propanoate?
The InChIKey is XDFXBROZRQSUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO4S/c1-25-18(24)10-13(11-4-2-3-5-12(11)19)21-17(23)9-6-14(22)15-7-8-16(20)26-15/h2-5,7-8,13H,6,9-10H2,1H3,(H,21,23).
What are the key properties of methyl 3-(2-chlorophenyl)-3-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]propanoate?
methyl 3-(2-chlorophenyl)-3-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]propanoate has a molecular weight of 414.31 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chlorophenyl)-3-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]propanoate is sourced from PubChem (CID 55430137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).