[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate

C21H19Cl2NO4S — CID 2378697

IUPAC[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate
SMILESCCc1ccc(NC(=O)[C@H](C)OC(=O)c2sc3c(Cl)c(OC)ccc3c2Cl)cc1
InChIInChI=1S/C21H19Cl2NO4S/c1-4-12-5-7-13(8-6-12)24-20(25)11(2)28-21(26)19-16(22)14-9-10-15(27-3)17(23)18(14)29-19/h5-11H,4H2,1-3H3,(H,24,25)/t11-/m0/s1
InChIKeyIOJWZYVHNCCFDK-NSHDSACASA-N
MW452.36 g/mol
LogP5.96
Rot. Bonds6

About [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate

[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate (PubChem CID 2378697) has the molecular formula C21H19Cl2NO4S and a molecular weight of 452.36 g/mol. Its IUPAC name is [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate
PubChem CID2378697
Molecular FormulaC21H19Cl2NO4S
Molecular Weight452.36 g/mol
Exact Mass451.04
IUPAC Name[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate
SMILESCCc1ccc(NC(=O)[C@H](C)OC(=O)c2sc3c(Cl)c(OC)ccc3c2Cl)cc1
InChIInChI=1S/C21H19Cl2NO4S/c1-4-12-5-7-13(8-6-12)24-20(25)11(2)28-21(26)19-16(22)14-9-10-15(27-3)17(23)18(14)29-19/h5-11H,4H2,1-3H3,(H,24,25)/t11-/m0/s1
InChIKeyIOJWZYVHNCCFDK-NSHDSACASA-N
XLogP5.96
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.36
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[1-(4-ethylanilino)-1-oxopropan-2-yl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 4047598
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 7235578
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 46617448
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7416046
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 23932001
[1-(4-ethylanilino)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
CID 3522399
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 7775657
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate
CID 7796753
3,7-dichloro-6-methoxy-N-[4-(trifluoromethoxy)phenyl]-1-benzothiophene-2-carboxamide
CID 4830286
[1-(4-methylanilino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 16528492
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7416196
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 7776245

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate?
The IUPAC name of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate (CID 2378697) is [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate?
The canonical SMILES for [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate is CCc1ccc(NC(=O)[C@H](C)OC(=O)c2sc3c(Cl)c(OC)ccc3c2Cl)cc1.
What is the InChIKey of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate?
The InChIKey is IOJWZYVHNCCFDK-NSHDSACASA-N. The full InChI is InChI=1S/C21H19Cl2NO4S/c1-4-12-5-7-13(8-6-12)24-20(25)11(2)28-21(26)19-16(22)14-9-10-15(27-3)17(23)18(14)29-19/h5-11H,4H2,1-3H3,(H,24,25)/t11-/m0/s1.
What are the key properties of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate?
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate has a molecular weight of 452.36 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2378697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).