[3-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate

C21H17ClO5S — CID 17178797

IUPAC[3-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESO=C(OCC1CCCO1)c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1
InChIInChI=1S/C21H17ClO5S/c22-18-16-8-1-2-9-17(16)28-19(18)21(24)27-14-6-3-5-13(11-14)20(23)26-12-15-7-4-10-25-15/h1-3,5-6,8-9,11,15H,4,7,10,12H2
InChIKeyBGODTNAOCLWTMS-UHFFFAOYSA-N
MW416.88 g/mol
LogP5.11
Rot. Bonds5

About [3-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate

[3-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 17178797) has the molecular formula C21H17ClO5S and a molecular weight of 416.88 g/mol. Its IUPAC name is [3-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[3-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID17178797
Molecular FormulaC21H17ClO5S
Molecular Weight416.88 g/mol
Exact Mass416.05
IUPAC Name[3-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESO=C(OCC1CCCO1)c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1
InChIInChI=1S/C21H17ClO5S/c22-18-16-8-1-2-9-17(16)28-19(18)21(24)27-14-6-3-5-13(11-14)20(23)26-12-15-7-4-10-25-15/h1-3,5-6,8-9,11,15H,4,7,10,12H2
InChIKeyBGODTNAOCLWTMS-UHFFFAOYSA-N
XLogP5.11
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.88
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-propan-2-yloxycarbonylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 17162364
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2391052
[3-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-bromo-4-methylbenzoate
CID 17178819
3-chloro-N'-[4-(oxolan-2-ylmethoxy)benzoyl]-1-benzothiophene-2-carbohydrazide
CID 17222484
oxolan-2-ylmethyl 3-(4-butoxybenzoyl)oxybenzoate
CID 17178841
oxolan-2-ylmethyl 3-[2-(4-phenylphenoxy)propanoyloxy]benzoate
CID 17178851
(3,4-dimethylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 2242302
oxolan-2-ylmethyl 3-[2-(2,5-dimethylphenoxy)acetyl]oxybenzoate
CID 17178822
oxan-2-ylmethyl 3-phenylbenzoate
CID 23625075
[4-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-nitrobenzoate
CID 17201532
[4-(oxolan-2-ylmethoxycarbonyl)phenyl] 4-phenylbenzoate
CID 17201510
bis(oxolan-2-ylmethyl) butanedioate;oxolan-2-ylmethyl benzoate
CID 67831288

Frequently Asked Questions

What is the IUPAC name of [3-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [3-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate (CID 17178797) is [3-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [3-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [3-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate is O=C(OCC1CCCO1)c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1.
What is the InChIKey of [3-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is BGODTNAOCLWTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClO5S/c22-18-16-8-1-2-9-17(16)28-19(18)21(24)27-14-6-3-5-13(11-14)20(23)26-12-15-7-4-10-25-15/h1-3,5-6,8-9,11,15H,4,7,10,12H2.
What are the key properties of [3-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
[3-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 416.88 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 17178797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).