ethyl 2-[(2-chloro-5-methylsulfanylbenzoyl)-propan-2-ylamino]acetate

C15H20ClNO3S — CID 61022655

IUPACethyl 2-[(2-chloro-5-methylsulfanylbenzoyl)-propan-2-ylamino]acetate
SMILESCCOC(=O)CN(C(=O)c1cc(SC)ccc1Cl)C(C)C
InChIInChI=1S/C15H20ClNO3S/c1-5-20-14(18)9-17(10(2)3)15(19)12-8-11(21-4)6-7-13(12)16/h6-8,10H,5,9H2,1-4H3
InChIKeyACXVJVHUHTWAFC-UHFFFAOYSA-N
MW329.85 g/mol
LogP3.48
Rot. Bonds6

About ethyl 2-[(2-chloro-5-methylsulfanylbenzoyl)-propan-2-ylamino]acetate

ethyl 2-[(2-chloro-5-methylsulfanylbenzoyl)-propan-2-ylamino]acetate (PubChem CID 61022655) has the molecular formula C15H20ClNO3S and a molecular weight of 329.85 g/mol. Its IUPAC name is ethyl 2-[(2-chloro-5-methylsulfanylbenzoyl)-propan-2-ylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-chloro-5-methylsulfanylbenzoyl)-propan-2-ylamino]acetate
PubChem CID61022655
Molecular FormulaC15H20ClNO3S
Molecular Weight329.85 g/mol
Exact Mass329.09
IUPAC Nameethyl 2-[(2-chloro-5-methylsulfanylbenzoyl)-propan-2-ylamino]acetate
SMILESCCOC(=O)CN(C(=O)c1cc(SC)ccc1Cl)C(C)C
InChIInChI=1S/C15H20ClNO3S/c1-5-20-14(18)9-17(10(2)3)15(19)12-8-11(21-4)6-7-13(12)16/h6-8,10H,5,9H2,1-4H3
InChIKeyACXVJVHUHTWAFC-UHFFFAOYSA-N
XLogP3.48
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[(2,3-dichlorobenzoyl)-propan-2-ylamino]acetate
CID 61022668
ethyl 2-[methyl-(2-methyl-5-methylsulfanylbenzoyl)amino]acetate
CID 55003235
ethyl 2-[(3-chlorothiophene-2-carbonyl)-propan-2-ylamino]acetate
CID 80641031
N-(2-bromoethyl)-2-chloro-5-methylsulfanyl-N-pentan-3-ylbenzamide
CID 80670603
ethyl 2-[(2-amino-4-bromobenzoyl)-propan-2-ylamino]acetate
CID 79723037
ethyl 2-[(4-fluorobenzoyl)-propan-2-ylamino]acetate
CID 55024464
ethyl 2-[[2-(2,4-dichlorophenyl)acetyl]-propan-2-ylamino]acetate
CID 19778949
2-chloro-5-methylsulfanyl-N-propan-2-ylbenzamide
CID 4806698
ethyl 2-[(3,5-dibromobenzoyl)-propan-2-ylamino]acetate
CID 103908490
2-chloro-N-[1-(4-cyanophenyl)ethyl]-N-ethyl-5-methylsulfanylbenzamide
CID 55592511
ethyl 2-[(3-aminobenzoyl)-propan-2-ylamino]acetate
CID 54915824
ethyl 2-[3-phenylprop-2-ynoyl(propan-2-yl)amino]acetate
CID 61021309

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-chloro-5-methylsulfanylbenzoyl)-propan-2-ylamino]acetate?
The IUPAC name of ethyl 2-[(2-chloro-5-methylsulfanylbenzoyl)-propan-2-ylamino]acetate (CID 61022655) is ethyl 2-[(2-chloro-5-methylsulfanylbenzoyl)-propan-2-ylamino]acetate.
What is the SMILES notation for ethyl 2-[(2-chloro-5-methylsulfanylbenzoyl)-propan-2-ylamino]acetate?
The canonical SMILES for ethyl 2-[(2-chloro-5-methylsulfanylbenzoyl)-propan-2-ylamino]acetate is CCOC(=O)CN(C(=O)c1cc(SC)ccc1Cl)C(C)C.
What is the InChIKey of ethyl 2-[(2-chloro-5-methylsulfanylbenzoyl)-propan-2-ylamino]acetate?
The InChIKey is ACXVJVHUHTWAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3S/c1-5-20-14(18)9-17(10(2)3)15(19)12-8-11(21-4)6-7-13(12)16/h6-8,10H,5,9H2,1-4H3.
What are the key properties of ethyl 2-[(2-chloro-5-methylsulfanylbenzoyl)-propan-2-ylamino]acetate?
ethyl 2-[(2-chloro-5-methylsulfanylbenzoyl)-propan-2-ylamino]acetate has a molecular weight of 329.85 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-chloro-5-methylsulfanylbenzoyl)-propan-2-ylamino]acetate is sourced from PubChem (CID 61022655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).