[1-oxo-1-(2-phenylanilino)propan-2-yl] 2,3-dihydro-1-benzothiophene-2-carboxylate

C24H21NO3S — CID 55488887

IUPAC[1-oxo-1-(2-phenylanilino)propan-2-yl] 2,3-dihydro-1-benzothiophene-2-carboxylate
SMILESCC(OC(=O)C1Cc2ccccc2S1)C(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C24H21NO3S/c1-16(28-24(27)22-15-18-11-5-8-14-21(18)29-22)23(26)25-20-13-7-6-12-19(20)17-9-3-2-4-10-17/h2-14,16,22H,15H2,1H3,(H,25,26)
InChIKeyMVNODAPWXGYLPD-UHFFFAOYSA-N
MW403.50 g/mol
LogP4.94
Rot. Bonds5

About [1-oxo-1-(2-phenylanilino)propan-2-yl] 2,3-dihydro-1-benzothiophene-2-carboxylate

[1-oxo-1-(2-phenylanilino)propan-2-yl] 2,3-dihydro-1-benzothiophene-2-carboxylate (PubChem CID 55488887) has the molecular formula C24H21NO3S and a molecular weight of 403.50 g/mol. Its IUPAC name is [1-oxo-1-(2-phenylanilino)propan-2-yl] 2,3-dihydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(2-phenylanilino)propan-2-yl] 2,3-dihydro-1-benzothiophene-2-carboxylate
PubChem CID55488887
Molecular FormulaC24H21NO3S
Molecular Weight403.50 g/mol
Exact Mass403.12
IUPAC Name[1-oxo-1-(2-phenylanilino)propan-2-yl] 2,3-dihydro-1-benzothiophene-2-carboxylate
SMILESCC(OC(=O)C1Cc2ccccc2S1)C(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C24H21NO3S/c1-16(28-24(27)22-15-18-11-5-8-14-21(18)29-22)23(26)25-20-13-7-6-12-19(20)17-9-3-2-4-10-17/h2-14,16,22H,15H2,1H3,(H,25,26)
InChIKeyMVNODAPWXGYLPD-UHFFFAOYSA-N
XLogP4.94
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,3-dihydro-1-benzothiophene-2-carboxylate
CID 55488806
[1-oxo-1-(2-phenylanilino)propan-2-yl] cyclobutanecarboxylate
CID 42900719
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,3-dihydro-1-benzothiophene-2-carboxylate
CID 55487733
(2-phenylphenyl) (2R)-2,3-dihydro-1-benzothiophene-2-carboxylate
CID 97082979
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2103898
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 5-methylthiophene-2-carboxylate
CID 7859553
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-but-2-enoate
CID 7698882
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 4-hydroxybenzoate
CID 2624833
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 9454551
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 9454550
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736243
[1-acetyloxy-2-oxo-2-(2-phenylanilino)ethyl] acetate
CID 11500814

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2-phenylanilino)propan-2-yl] 2,3-dihydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [1-oxo-1-(2-phenylanilino)propan-2-yl] 2,3-dihydro-1-benzothiophene-2-carboxylate (CID 55488887) is [1-oxo-1-(2-phenylanilino)propan-2-yl] 2,3-dihydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [1-oxo-1-(2-phenylanilino)propan-2-yl] 2,3-dihydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [1-oxo-1-(2-phenylanilino)propan-2-yl] 2,3-dihydro-1-benzothiophene-2-carboxylate is CC(OC(=O)C1Cc2ccccc2S1)C(=O)Nc1ccccc1-c1ccccc1.
What is the InChIKey of [1-oxo-1-(2-phenylanilino)propan-2-yl] 2,3-dihydro-1-benzothiophene-2-carboxylate?
The InChIKey is MVNODAPWXGYLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO3S/c1-16(28-24(27)22-15-18-11-5-8-14-21(18)29-22)23(26)25-20-13-7-6-12-19(20)17-9-3-2-4-10-17/h2-14,16,22H,15H2,1H3,(H,25,26).
What are the key properties of [1-oxo-1-(2-phenylanilino)propan-2-yl] 2,3-dihydro-1-benzothiophene-2-carboxylate?
[1-oxo-1-(2-phenylanilino)propan-2-yl] 2,3-dihydro-1-benzothiophene-2-carboxylate has a molecular weight of 403.50 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2-phenylanilino)propan-2-yl] 2,3-dihydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 55488887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).