1-phenylethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate

C19H16ClNO3S — CID 25163591

IUPAC1-phenylethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
SMILESCC(OC(=O)CNC(=O)c1sc2ccccc2c1Cl)c1ccccc1
InChIInChI=1S/C19H16ClNO3S/c1-12(13-7-3-2-4-8-13)24-16(22)11-21-19(23)18-17(20)14-9-5-6-10-15(14)25-18/h2-10,12H,11H2,1H3,(H,21,23)
InChIKeyLZBGRZCUNIVANL-UHFFFAOYSA-N
MW373.86 g/mol
LogP4.59
Rot. Bonds5

About 1-phenylethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate

1-phenylethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate (PubChem CID 25163591) has the molecular formula C19H16ClNO3S and a molecular weight of 373.86 g/mol. Its IUPAC name is 1-phenylethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate.

Molecular Properties

Compound Name1-phenylethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
PubChem CID25163591
Molecular FormulaC19H16ClNO3S
Molecular Weight373.86 g/mol
Exact Mass373.05
IUPAC Name1-phenylethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
SMILESCC(OC(=O)CNC(=O)c1sc2ccccc2c1Cl)c1ccccc1
InChIInChI=1S/C19H16ClNO3S/c1-12(13-7-3-2-4-8-13)24-16(22)11-21-19(23)18-17(20)14-9-5-6-10-15(14)25-18/h2-10,12H,11H2,1H3,(H,21,23)
InChIKeyLZBGRZCUNIVANL-UHFFFAOYSA-N
XLogP4.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.86
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
The IUPAC name of 1-phenylethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate (CID 25163591) is 1-phenylethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate.
What is the SMILES notation for 1-phenylethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
The canonical SMILES for 1-phenylethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate is CC(OC(=O)CNC(=O)c1sc2ccccc2c1Cl)c1ccccc1.
What is the InChIKey of 1-phenylethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
The InChIKey is LZBGRZCUNIVANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO3S/c1-12(13-7-3-2-4-8-13)24-16(22)11-21-19(23)18-17(20)14-9-5-6-10-15(14)25-18/h2-10,12H,11H2,1H3,(H,21,23).
What are the key properties of 1-phenylethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
1-phenylethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate has a molecular weight of 373.86 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate is sourced from PubChem (CID 25163591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).