(4-benzoyl-2-methylphenyl) 3-chloro-1-benzothiophene-2-carboxylate

C23H15ClO3S — CID 19225548

IUPAC(4-benzoyl-2-methylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
SMILESCc1cc(C(=O)c2ccccc2)ccc1OC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C23H15ClO3S/c1-14-13-16(21(25)15-7-3-2-4-8-15)11-12-18(14)27-23(26)22-20(24)17-9-5-6-10-19(17)28-22/h2-13H,1H3
InChIKeyMMMXNCNXWOJVIM-UHFFFAOYSA-N
MW406.89 g/mol
LogP6.31
Rot. Bonds4

About (4-benzoyl-2-methylphenyl) 3-chloro-1-benzothiophene-2-carboxylate

(4-benzoyl-2-methylphenyl) 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 19225548) has the molecular formula C23H15ClO3S and a molecular weight of 406.89 g/mol. Its IUPAC name is (4-benzoyl-2-methylphenyl) 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(4-benzoyl-2-methylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID19225548
Molecular FormulaC23H15ClO3S
Molecular Weight406.89 g/mol
Exact Mass406.04
IUPAC Name(4-benzoyl-2-methylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
SMILESCc1cc(C(=O)c2ccccc2)ccc1OC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C23H15ClO3S/c1-14-13-16(21(25)15-7-3-2-4-8-15)11-12-18(14)27-23(26)22-20(24)17-9-5-6-10-19(17)28-22/h2-13H,1H3
InChIKeyMMMXNCNXWOJVIM-UHFFFAOYSA-N
XLogP6.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.89
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 2242302
(2,6-dimethylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 918099
(4-chloro-2-methylphenyl) 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 19225783
(3-propan-2-yloxycarbonylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 17162364
[2-[(benzoylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4522801
(4-methoxy-2-nitrophenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 55340881
[4-(phenylcarbamoyl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 19225549
[2-ethoxy-4-[(4-ethoxycarbonylphenyl)iminomethyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 94831923
[2-[(Z)-[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6266783
[2-[(E)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6896262
3-chloro-N-[(E)-(2-methyl-1-phenylpropylidene)amino]-1-benzothiophene-2-carboxamide
CID 6103711
(4,5-dimethoxy-2-methylphenyl)methyl 3-chloro-1-benzothiophene-2-carboxylate
CID 7824780

Frequently Asked Questions

What is the IUPAC name of (4-benzoyl-2-methylphenyl) 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of (4-benzoyl-2-methylphenyl) 3-chloro-1-benzothiophene-2-carboxylate (CID 19225548) is (4-benzoyl-2-methylphenyl) 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for (4-benzoyl-2-methylphenyl) 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for (4-benzoyl-2-methylphenyl) 3-chloro-1-benzothiophene-2-carboxylate is Cc1cc(C(=O)c2ccccc2)ccc1OC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of (4-benzoyl-2-methylphenyl) 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is MMMXNCNXWOJVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClO3S/c1-14-13-16(21(25)15-7-3-2-4-8-15)11-12-18(14)27-23(26)22-20(24)17-9-5-6-10-19(17)28-22/h2-13H,1H3.
What are the key properties of (4-benzoyl-2-methylphenyl) 3-chloro-1-benzothiophene-2-carboxylate?
(4-benzoyl-2-methylphenyl) 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 406.89 g/mol, XLogP of 6.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoyl-2-methylphenyl) 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 19225548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).