[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate

C21H17ClO3S — CID 7824653

IUPAC[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESC[C@H](OC(=O)c1sc2ccccc2c1Cl)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C21H17ClO3S/c1-12(19(23)15-10-9-13-5-4-6-14(13)11-15)25-21(24)20-18(22)16-7-2-3-8-17(16)26-20/h2-3,7-12H,4-6H2,1H3/t12-/m0/s1
InChIKeyMPOVUGBKJFEPSG-LBPRGKRZSA-N
MW384.88 g/mol
LogP5.47
Rot. Bonds4

About [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate

[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 7824653) has the molecular formula C21H17ClO3S and a molecular weight of 384.88 g/mol. Its IUPAC name is [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID7824653
Molecular FormulaC21H17ClO3S
Molecular Weight384.88 g/mol
Exact Mass384.06
IUPAC Name[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESC[C@H](OC(=O)c1sc2ccccc2c1Cl)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C21H17ClO3S/c1-12(19(23)15-10-9-13-5-4-6-14(13)11-15)25-21(24)20-18(22)16-7-2-3-8-17(16)26-20/h2-3,7-12H,4-6H2,1H3/t12-/m0/s1
InChIKeyMPOVUGBKJFEPSG-LBPRGKRZSA-N
XLogP5.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.88
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 7490560
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
CID 7170377
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 7824720
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7866252
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2631136
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 7820398
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 7761801
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8785250
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 7812444
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 7839828
1-phenylethyl 3-chloro-1-benzothiophene-2-carboxylate
CID 16528489
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 7824754

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate (CID 7824653) is [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate is C[C@H](OC(=O)c1sc2ccccc2c1Cl)C(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is MPOVUGBKJFEPSG-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H17ClO3S/c1-12(19(23)15-10-9-13-5-4-6-14(13)11-15)25-21(24)20-18(22)16-7-2-3-8-17(16)26-20/h2-3,7-12H,4-6H2,1H3/t12-/m0/s1.
What are the key properties of [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate?
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 384.88 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7824653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).