methyl 3-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-thiophen-2-ylpropanoate

C17H18ClNO3S2 — CID 55514197

IUPACmethyl 3-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC(=O)CCSc1ccc(Cl)cc1)c1cccs1
InChIInChI=1S/C17H18ClNO3S2/c1-22-17(21)11-14(15-3-2-9-24-15)19-16(20)8-10-23-13-6-4-12(18)5-7-13/h2-7,9,14H,8,10-11H2,1H3,(H,19,20)
InChIKeyWZLLTHUEJWJAAF-UHFFFAOYSA-N
MW383.92 g/mol
LogP4.30
Rot. Bonds8

About methyl 3-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-thiophen-2-ylpropanoate

methyl 3-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-thiophen-2-ylpropanoate (PubChem CID 55514197) has the molecular formula C17H18ClNO3S2 and a molecular weight of 383.92 g/mol. Its IUPAC name is methyl 3-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-thiophen-2-ylpropanoate
PubChem CID55514197
Molecular FormulaC17H18ClNO3S2
Molecular Weight383.92 g/mol
Exact Mass383.04
IUPAC Namemethyl 3-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC(=O)CCSc1ccc(Cl)cc1)c1cccs1
InChIInChI=1S/C17H18ClNO3S2/c1-22-17(21)11-14(15-3-2-9-24-15)19-16(20)8-10-23-13-6-4-12(18)5-7-13/h2-7,9,14H,8,10-11H2,1H3,(H,19,20)
InChIKeyWZLLTHUEJWJAAF-UHFFFAOYSA-N
XLogP4.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.92
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3S)-3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-3-thiophen-2-ylpropanoate
CID 30829913
methyl 3-(6-aminohexanoylamino)-3-thiophen-2-ylpropanoate
CID 43709873
methyl 3-[4-(methylamino)butanoylamino]-3-thiophen-2-ylpropanoate
CID 54925162
methyl (3S)-3-(3-phenylpropanoylamino)-3-thiophen-2-ylpropanoate
CID 94062744
methyl (3R)-3-(3-phenylpropanoylamino)-3-thiophen-2-ylpropanoate
CID 94062745
3-(4-fluorophenyl)sulfanyl-N-(1-thiophen-2-ylethyl)propanamide
CID 47098774
methyl 3-[[2-(4-fluorophenyl)acetyl]amino]-3-thiophen-2-ylpropanoate
CID 47019230
methyl 3-(2-chlorophenyl)-3-[[2-(4-chlorophenyl)sulfanylacetyl]amino]propanoate
CID 55440619
methyl 3-[(2-chlorofuran-3-carbonyl)amino]-3-thiophen-2-ylpropanoate
CID 106686047
methyl 3-[(3-chloro-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoate
CID 62728678
2-(4-chlorophenyl)sulfanyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 7501191
methyl 3-(2-methylsulfanylpropanoylamino)-3-thiophen-2-ylpropanoate
CID 47031380

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl 3-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-thiophen-2-ylpropanoate (CID 55514197) is methyl 3-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl 3-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl 3-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-thiophen-2-ylpropanoate is COC(=O)CC(NC(=O)CCSc1ccc(Cl)cc1)c1cccs1.
What is the InChIKey of methyl 3-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-thiophen-2-ylpropanoate?
The InChIKey is WZLLTHUEJWJAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO3S2/c1-22-17(21)11-14(15-3-2-9-24-15)19-16(20)8-10-23-13-6-4-12(18)5-7-13/h2-7,9,14H,8,10-11H2,1H3,(H,19,20).
What are the key properties of methyl 3-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-thiophen-2-ylpropanoate?
methyl 3-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-thiophen-2-ylpropanoate has a molecular weight of 383.92 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 55514197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).