[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate

C20H18ClNO3S — CID 55416800

IUPAC[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESCc1ccc(CNC(=O)C(C)OC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C20H18ClNO3S/c1-12-7-9-14(10-8-12)11-22-19(23)13(2)25-20(24)18-17(21)15-5-3-4-6-16(15)26-18/h3-10,13H,11H2,1-2H3,(H,22,23)
InChIKeyUKNHKWAIOGWYIY-UHFFFAOYSA-N
MW387.89 g/mol
LogP4.72
Rot. Bonds5

About [1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate

[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 55416800) has the molecular formula C20H18ClNO3S and a molecular weight of 387.89 g/mol. Its IUPAC name is [1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID55416800
Molecular FormulaC20H18ClNO3S
Molecular Weight387.89 g/mol
Exact Mass387.07
IUPAC Name[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESCc1ccc(CNC(=O)C(C)OC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C20H18ClNO3S/c1-12-7-9-14(10-8-12)11-22-19(23)13(2)25-20(24)18-17(21)15-5-3-4-6-16(15)26-18/h3-10,13H,11H2,1-2H3,(H,22,23)
InChIKeyUKNHKWAIOGWYIY-UHFFFAOYSA-N
XLogP4.72
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-methylanilino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 16528492
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 7395243
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 5224305
[(2R)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 8936688
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 8960081
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 7824744
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 7824714
[(2S)-1-(2-methylsulfanylanilino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 8761180
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 7812444
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 7824754
3-chloro-N-[[4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 5225240
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666319

Frequently Asked Questions

What is the IUPAC name of [1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate (CID 55416800) is [1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate is Cc1ccc(CNC(=O)C(C)OC(=O)c2sc3ccccc3c2Cl)cc1.
What is the InChIKey of [1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is UKNHKWAIOGWYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO3S/c1-12-7-9-14(10-8-12)11-22-19(23)13(2)25-20(24)18-17(21)15-5-3-4-6-16(15)26-18/h3-10,13H,11H2,1-2H3,(H,22,23).
What are the key properties of [1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate?
[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 387.89 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 55416800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).