[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3-(4-methylphenyl)thiophene-2-carboxylate

C22H21NO3S — CID 7735832

IUPAC[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3-(4-methylphenyl)thiophene-2-carboxylate
SMILESCc1ccc(-c2ccsc2C(=O)O[C@H](C(=O)N(C)C)c2ccccc2)cc1
InChIInChI=1S/C22H21NO3S/c1-15-9-11-16(12-10-15)18-13-14-27-20(18)22(25)26-19(21(24)23(2)3)17-7-5-4-6-8-17/h4-14,19H,1-3H3/t19-/m0/s1
InChIKeyWBGSLQHZYHAJMH-IBGZPJMESA-N
MW379.48 g/mol
LogP4.71
Rot. Bonds5

About [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3-(4-methylphenyl)thiophene-2-carboxylate

[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3-(4-methylphenyl)thiophene-2-carboxylate (PubChem CID 7735832) has the molecular formula C22H21NO3S and a molecular weight of 379.48 g/mol. Its IUPAC name is [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3-(4-methylphenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Name[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3-(4-methylphenyl)thiophene-2-carboxylate
PubChem CID7735832
Molecular FormulaC22H21NO3S
Molecular Weight379.48 g/mol
Exact Mass379.12
IUPAC Name[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3-(4-methylphenyl)thiophene-2-carboxylate
SMILESCc1ccc(-c2ccsc2C(=O)O[C@H](C(=O)N(C)C)c2ccccc2)cc1
InChIInChI=1S/C22H21NO3S/c1-15-9-11-16(12-10-15)18-13-14-27-20(18)22(25)26-19(21(24)23(2)3)17-7-5-4-6-8-17/h4-14,19H,1-3H3/t19-/m0/s1
InChIKeyWBGSLQHZYHAJMH-IBGZPJMESA-N
XLogP4.71
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-amino-2-oxo-1-phenylethyl) 3-(4-methylphenyl)thiophene-2-carboxylate
CID 47017674
[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 46825699
[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate
CID 7835039
[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate
CID 7835040
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 5-methylthiophene-2-carboxylate
CID 9415083
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 7735560
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 7701039
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(thiophene-2-carbonyl)benzoate
CID 8835500
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(thiophene-2-carbonyl)benzoate
CID 8835498
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 4-carbamoylbenzoate
CID 27765842
[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-bromobenzoate
CID 18198752
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
CID 7696216

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3-(4-methylphenyl)thiophene-2-carboxylate?
The IUPAC name of [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3-(4-methylphenyl)thiophene-2-carboxylate (CID 7735832) is [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3-(4-methylphenyl)thiophene-2-carboxylate.
What is the SMILES notation for [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3-(4-methylphenyl)thiophene-2-carboxylate?
The canonical SMILES for [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3-(4-methylphenyl)thiophene-2-carboxylate is Cc1ccc(-c2ccsc2C(=O)O[C@H](C(=O)N(C)C)c2ccccc2)cc1.
What is the InChIKey of [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3-(4-methylphenyl)thiophene-2-carboxylate?
The InChIKey is WBGSLQHZYHAJMH-IBGZPJMESA-N. The full InChI is InChI=1S/C22H21NO3S/c1-15-9-11-16(12-10-15)18-13-14-27-20(18)22(25)26-19(21(24)23(2)3)17-7-5-4-6-8-17/h4-14,19H,1-3H3/t19-/m0/s1.
What are the key properties of [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3-(4-methylphenyl)thiophene-2-carboxylate?
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3-(4-methylphenyl)thiophene-2-carboxylate has a molecular weight of 379.48 g/mol, XLogP of 4.71, 5 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-(4-methylphenyl)thiophene-2-carboxylate is sourced from PubChem (CID 7735832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).