[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate

C21H18ClNO4S — CID 8761390

IUPAC[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESCC(=O)[C@@H](Cc1ccccc1)NC(=O)COC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C21H18ClNO4S/c1-13(24)16(11-14-7-3-2-4-8-14)23-18(25)12-27-21(26)20-19(22)15-9-5-6-10-17(15)28-20/h2-10,16H,11-12H2,1H3,(H,23,25)/t16-/m1/s1
InChIKeyWUQDPIUYRKKROO-MRXNPFEDSA-N
MW415.90 g/mol
LogP4.03
Rot. Bonds7

About [2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate

[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 8761390) has the molecular formula C21H18ClNO4S and a molecular weight of 415.90 g/mol. Its IUPAC name is [2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID8761390
Molecular FormulaC21H18ClNO4S
Molecular Weight415.90 g/mol
Exact Mass415.06
IUPAC Name[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESCC(=O)[C@@H](Cc1ccccc1)NC(=O)COC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C21H18ClNO4S/c1-13(24)16(11-14-7-3-2-4-8-14)23-18(25)12-27-21(26)20-19(22)15-9-5-6-10-17(15)28-20/h2-10,16H,11-12H2,1H3,(H,23,25)/t16-/m1/s1
InChIKeyWUQDPIUYRKKROO-MRXNPFEDSA-N
XLogP4.03
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2693360
[2-(ethylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2693362
[2-(2-methylpropylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4564247
(2-amino-2-oxoethyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 2357135
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8878337
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 4-methoxybenzoate
CID 7862103
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 8761352
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-amino-4-chlorobenzoate
CID 7864614
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 4-phenoxybenzoate
CID 7838118
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 8923156
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 8923167
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-methoxybenzoate
CID 7811805

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate (CID 8761390) is [2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate is CC(=O)[C@@H](Cc1ccccc1)NC(=O)COC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of [2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is WUQDPIUYRKKROO-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H18ClNO4S/c1-13(24)16(11-14-7-3-2-4-8-14)23-18(25)12-27-21(26)20-19(22)15-9-5-6-10-17(15)28-20/h2-10,16H,11-12H2,1H3,(H,23,25)/t16-/m1/s1.
What are the key properties of [2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate?
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 415.90 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8761390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).