[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3-chloro-1-benzothiophene-2-carboxylate

C19H16ClNO3S — CID 7701039

IUPAC[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESCN(C)C(=O)[C@@H](OC(=O)c1sc2ccccc2c1Cl)c1ccccc1
InChIInChI=1S/C19H16ClNO3S/c1-21(2)18(22)16(12-8-4-3-5-9-12)24-19(23)17-15(20)13-10-6-7-11-14(13)25-17/h3-11,16H,1-2H3/t16-/m0/s1
InChIKeyLACAQMMPTJIIIU-INIZCTEOSA-N
MW373.86 g/mol
LogP4.54
Rot. Bonds4

About [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3-chloro-1-benzothiophene-2-carboxylate

[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 7701039) has the molecular formula C19H16ClNO3S and a molecular weight of 373.86 g/mol. Its IUPAC name is [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID7701039
Molecular FormulaC19H16ClNO3S
Molecular Weight373.86 g/mol
Exact Mass373.05
IUPAC Name[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESCN(C)C(=O)[C@@H](OC(=O)c1sc2ccccc2c1Cl)c1ccccc1
InChIInChI=1S/C19H16ClNO3S/c1-21(2)18(22)16(12-8-4-3-5-9-12)24-19(23)17-15(20)13-10-6-7-11-14(13)25-17/h3-11,16H,1-2H3/t16-/m0/s1
InChIKeyLACAQMMPTJIIIU-INIZCTEOSA-N
XLogP4.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.86
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-phenylethyl 3-chloro-1-benzothiophene-2-carboxylate
CID 16528489
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 5-methylthiophene-2-carboxylate
CID 9415083
[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 46825699
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 7735832
3-chloro-N-methyl-N-phenyl-1-benzothiophene-2-carboxamide
CID 1222512
[(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 8517600
3-chloro-1-benzothiophene-2-carboxylic acid;hydrochloride
CID 69253598
(2,6-dimethylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 918099
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
CID 7696216
[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-bromobenzoate
CID 18198752
1-(3-chloro-1-benzothiophen-2-yl)ethanone;ethane
CID 142134856
[2-(dimethylamino)-2-oxo-1-phenylethyl] 2-methylsulfanylbenzoate
CID 18199169

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3-chloro-1-benzothiophene-2-carboxylate (CID 7701039) is [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3-chloro-1-benzothiophene-2-carboxylate is CN(C)C(=O)[C@@H](OC(=O)c1sc2ccccc2c1Cl)c1ccccc1.
What is the InChIKey of [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is LACAQMMPTJIIIU-INIZCTEOSA-N. The full InChI is InChI=1S/C19H16ClNO3S/c1-21(2)18(22)16(12-8-4-3-5-9-12)24-19(23)17-15(20)13-10-6-7-11-14(13)25-17/h3-11,16H,1-2H3/t16-/m0/s1.
What are the key properties of [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3-chloro-1-benzothiophene-2-carboxylate?
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 373.86 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7701039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).