methyl 2-[2-[1-(2-chlorophenyl)ethylcarbamoyl]phenyl]sulfanylpropanoate

C19H20ClNO3S — CID 55875724

IUPACmethyl 2-[2-[1-(2-chlorophenyl)ethylcarbamoyl]phenyl]sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1ccccc1C(=O)NC(C)c1ccccc1Cl
InChIInChI=1S/C19H20ClNO3S/c1-12(14-8-4-6-10-16(14)20)21-18(22)15-9-5-7-11-17(15)25-13(2)19(23)24-3/h4-13H,1-3H3,(H,21,22)
InChIKeyVMEOAGBLUVDIJB-UHFFFAOYSA-N
MW377.89 g/mol
LogP4.48
Rot. Bonds6

About methyl 2-[2-[1-(2-chlorophenyl)ethylcarbamoyl]phenyl]sulfanylpropanoate

methyl 2-[2-[1-(2-chlorophenyl)ethylcarbamoyl]phenyl]sulfanylpropanoate (PubChem CID 55875724) has the molecular formula C19H20ClNO3S and a molecular weight of 377.89 g/mol. Its IUPAC name is methyl 2-[2-[1-(2-chlorophenyl)ethylcarbamoyl]phenyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-[2-[1-(2-chlorophenyl)ethylcarbamoyl]phenyl]sulfanylpropanoate
PubChem CID55875724
Molecular FormulaC19H20ClNO3S
Molecular Weight377.89 g/mol
Exact Mass377.09
IUPAC Namemethyl 2-[2-[1-(2-chlorophenyl)ethylcarbamoyl]phenyl]sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1ccccc1C(=O)NC(C)c1ccccc1Cl
InChIInChI=1S/C19H20ClNO3S/c1-12(14-8-4-6-10-16(14)20)21-18(22)15-9-5-7-11-17(15)25-13(2)19(23)24-3/h4-13H,1-3H3,(H,21,22)
InChIKeyVMEOAGBLUVDIJB-UHFFFAOYSA-N
XLogP4.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.89
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[2-(1-naphthalen-2-ylethylcarbamoyl)phenyl]sulfanylpropanoate
CID 60528356
N-[1-(2-methoxyphenyl)ethyl]-2-propan-2-ylsulfanylbenzamide
CID 78771297
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-(methylamino)benzamide
CID 81379610
N-[(1R)-1-(2-chlorophenyl)ethyl]-2,4,5-trimethoxybenzamide
CID 26907645
methyl 2-[2-(prop-2-ynylcarbamoyl)phenyl]sulfanylpropanoate
CID 60528568
methyl 2-[2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoyl]phenyl]sulfanylpropanoate
CID 51121045
methyl 2-[2-[(4-chloro-3-fluorophenyl)carbamoyl]phenyl]sulfanylpropanoate
CID 55881305
2-chloro-N-[1-(2-chlorophenyl)ethyl]-5-hydroxybenzamide
CID 106501562
3,6-dichloro-N-[1-(2-chlorophenyl)ethyl]pyridazine-4-carboxamide
CID 103606462
N-[(1S)-1-(2-chlorophenyl)ethyl]-2,4-dimethoxybenzamide
CID 26907594
N-[1-(2-bromophenyl)ethyl]-2-chlorobenzamide
CID 42998565
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-methoxy-4-methylsulfanylbenzamide
CID 26907621

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[1-(2-chlorophenyl)ethylcarbamoyl]phenyl]sulfanylpropanoate?
The IUPAC name of methyl 2-[2-[1-(2-chlorophenyl)ethylcarbamoyl]phenyl]sulfanylpropanoate (CID 55875724) is methyl 2-[2-[1-(2-chlorophenyl)ethylcarbamoyl]phenyl]sulfanylpropanoate.
What is the SMILES notation for methyl 2-[2-[1-(2-chlorophenyl)ethylcarbamoyl]phenyl]sulfanylpropanoate?
The canonical SMILES for methyl 2-[2-[1-(2-chlorophenyl)ethylcarbamoyl]phenyl]sulfanylpropanoate is COC(=O)C(C)Sc1ccccc1C(=O)NC(C)c1ccccc1Cl.
What is the InChIKey of methyl 2-[2-[1-(2-chlorophenyl)ethylcarbamoyl]phenyl]sulfanylpropanoate?
The InChIKey is VMEOAGBLUVDIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO3S/c1-12(14-8-4-6-10-16(14)20)21-18(22)15-9-5-7-11-17(15)25-13(2)19(23)24-3/h4-13H,1-3H3,(H,21,22).
What are the key properties of methyl 2-[2-[1-(2-chlorophenyl)ethylcarbamoyl]phenyl]sulfanylpropanoate?
methyl 2-[2-[1-(2-chlorophenyl)ethylcarbamoyl]phenyl]sulfanylpropanoate has a molecular weight of 377.89 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[1-(2-chlorophenyl)ethylcarbamoyl]phenyl]sulfanylpropanoate is sourced from PubChem (CID 55875724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).