(2-phenylphenyl) (2R)-2,3-dihydro-1-benzothiophene-2-carboxylate

C21H16O2S — CID 97082979

IUPAC(2-phenylphenyl) (2R)-2,3-dihydro-1-benzothiophene-2-carboxylate
SMILESO=C(Oc1ccccc1-c1ccccc1)[C@H]1Cc2ccccc2S1
InChIInChI=1S/C21H16O2S/c22-21(20-14-16-10-4-7-13-19(16)24-20)23-18-12-6-5-11-17(18)15-8-2-1-3-9-15/h1-13,20H,14H2/t20-/m1/s1
InChIKeyQJNZUZUMMPKFBL-HXUWFJFHSA-N
MW332.42 g/mol
LogP4.98
Rot. Bonds3

About (2-phenylphenyl) (2R)-2,3-dihydro-1-benzothiophene-2-carboxylate

(2-phenylphenyl) (2R)-2,3-dihydro-1-benzothiophene-2-carboxylate (PubChem CID 97082979) has the molecular formula C21H16O2S and a molecular weight of 332.42 g/mol. Its IUPAC name is (2-phenylphenyl) (2R)-2,3-dihydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(2-phenylphenyl) (2R)-2,3-dihydro-1-benzothiophene-2-carboxylate
PubChem CID97082979
Molecular FormulaC21H16O2S
Molecular Weight332.42 g/mol
Exact Mass332.09
IUPAC Name(2-phenylphenyl) (2R)-2,3-dihydro-1-benzothiophene-2-carboxylate
SMILESO=C(Oc1ccccc1-c1ccccc1)[C@H]1Cc2ccccc2S1
InChIInChI=1S/C21H16O2S/c22-21(20-14-16-10-4-7-13-19(16)24-20)23-18-12-6-5-11-17(18)15-8-2-1-3-9-15/h1-13,20H,14H2/t20-/m1/s1
InChIKeyQJNZUZUMMPKFBL-HXUWFJFHSA-N
XLogP4.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[1-oxo-1-(2-phenylanilino)propan-2-yl] 2,3-dihydro-1-benzothiophene-2-carboxylate
CID 55488887
(2-phenylphenyl) cyclopropanecarboxylate
CID 91695306
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,3-dihydro-1-benzothiophene-2-carboxylate
CID 42930705
2,3-dihydro-1-benzothiophene-2-carboxylate
CID 74756271
(4-benzamidophenyl) 2,3-dihydro-1-benzothiophene-2-carboxylate
CID 55487595
cyclopropyl(2,3-dihydro-1-benzothiophen-2-yl)methanone
CID 130171257
2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-4-hydroxybutanoic acid
CID 61243493
methyl 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-hydroxypropanoate
CID 43409716
(2S)-N-cyclobutyl-N-(2-hydroxyethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 99778566
(2-phenylphenyl) thiophene-2-carboxylate
CID 922979
N'-benzoyl-2,3-dihydro-1-benzothiophene-2-carbohydrazide
CID 51309523
N-benzyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 17454302

Frequently Asked Questions

What is the IUPAC name of (2-phenylphenyl) (2R)-2,3-dihydro-1-benzothiophene-2-carboxylate?
The IUPAC name of (2-phenylphenyl) (2R)-2,3-dihydro-1-benzothiophene-2-carboxylate (CID 97082979) is (2-phenylphenyl) (2R)-2,3-dihydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for (2-phenylphenyl) (2R)-2,3-dihydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for (2-phenylphenyl) (2R)-2,3-dihydro-1-benzothiophene-2-carboxylate is O=C(Oc1ccccc1-c1ccccc1)[C@H]1Cc2ccccc2S1.
What is the InChIKey of (2-phenylphenyl) (2R)-2,3-dihydro-1-benzothiophene-2-carboxylate?
The InChIKey is QJNZUZUMMPKFBL-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H16O2S/c22-21(20-14-16-10-4-7-13-19(16)24-20)23-18-12-6-5-11-17(18)15-8-2-1-3-9-15/h1-13,20H,14H2/t20-/m1/s1.
What are the key properties of (2-phenylphenyl) (2R)-2,3-dihydro-1-benzothiophene-2-carboxylate?
(2-phenylphenyl) (2R)-2,3-dihydro-1-benzothiophene-2-carboxylate has a molecular weight of 332.42 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenylphenyl) (2R)-2,3-dihydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 97082979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).