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

C19H14BrClN2O4S — CID 40778492

IUPAC[2-(3-bromoanilino)-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
SMILESO=C(COC(=O)CNC(=O)c1sc2ccccc2c1Cl)Nc1cccc(Br)c1
InChIInChI=1S/C19H14BrClN2O4S/c20-11-4-3-5-12(8-11)23-15(24)10-27-16(25)9-22-19(26)18-17(21)13-6-1-2-7-14(13)28-18/h1-8H,9-10H2,(H,22,26)(H,23,24)
InChIKeyUQDVQSIYDGRXRG-UHFFFAOYSA-N
MW481.76 g/mol
LogP4.23
Rot. Bonds6

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

[2-(3-bromoanilino)-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate (PubChem CID 40778492) has the molecular formula C19H14BrClN2O4S and a molecular weight of 481.76 g/mol. Its IUPAC name is [2-(3-bromoanilino)-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate.

Molecular Properties

Compound Name[2-(3-bromoanilino)-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
PubChem CID40778492
Molecular FormulaC19H14BrClN2O4S
Molecular Weight481.76 g/mol
Exact Mass479.95
IUPAC Name[2-(3-bromoanilino)-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
SMILESO=C(COC(=O)CNC(=O)c1sc2ccccc2c1Cl)Nc1cccc(Br)c1
InChIInChI=1S/C19H14BrClN2O4S/c20-11-4-3-5-12(8-11)23-15(24)10-27-16(25)9-22-19(26)18-17(21)13-6-1-2-7-14(13)28-18/h1-8H,9-10H2,(H,22,26)(H,23,24)
InChIKeyUQDVQSIYDGRXRG-UHFFFAOYSA-N
XLogP4.23
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.76
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-bromophenyl)-3-chloro-1-benzothiophene-2-carboxamide
CID 607008
[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 41446737
ethyl 3-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]benzoate
CID 9228140
(3,3-dimethyl-2-oxobutyl) 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 7170526
ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 2166794
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 7170517
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 42964933
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 2547797
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 55398611
N-[2-(4-carbamoyl-3-chloroanilino)-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 55641429
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 7240859
3-chloro-N-[3-(2-methoxyethylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 17218930

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromoanilino)-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
The IUPAC name of [2-(3-bromoanilino)-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate (CID 40778492) is [2-(3-bromoanilino)-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate.
What is the SMILES notation for [2-(3-bromoanilino)-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
The canonical SMILES for [2-(3-bromoanilino)-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate is O=C(COC(=O)CNC(=O)c1sc2ccccc2c1Cl)Nc1cccc(Br)c1.
What is the InChIKey of [2-(3-bromoanilino)-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
The InChIKey is UQDVQSIYDGRXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrClN2O4S/c20-11-4-3-5-12(8-11)23-15(24)10-27-16(25)9-22-19(26)18-17(21)13-6-1-2-7-14(13)28-18/h1-8H,9-10H2,(H,22,26)(H,23,24).
What are the key properties of [2-(3-bromoanilino)-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
[2-(3-bromoanilino)-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate has a molecular weight of 481.76 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromoanilino)-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate is sourced from PubChem (CID 40778492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).