(3,4-dimethylphenyl) 3-chloro-1-benzothiophene-2-carboxylate

C17H13ClO2S — CID 2242302

IUPAC(3,4-dimethylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
SMILESCc1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1C
InChIInChI=1S/C17H13ClO2S/c1-10-7-8-12(9-11(10)2)20-17(19)16-15(18)13-5-3-4-6-14(13)21-16/h3-9H,1-2H3
InChIKeyHJMWCTQJAZHMRK-UHFFFAOYSA-N
MW316.81 g/mol
LogP5.39
Rot. Bonds2

About (3,4-dimethylphenyl) 3-chloro-1-benzothiophene-2-carboxylate

(3,4-dimethylphenyl) 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 2242302) has the molecular formula C17H13ClO2S and a molecular weight of 316.81 g/mol. Its IUPAC name is (3,4-dimethylphenyl) 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(3,4-dimethylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID2242302
Molecular FormulaC17H13ClO2S
Molecular Weight316.81 g/mol
Exact Mass316.03
IUPAC Name(3,4-dimethylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
SMILESCc1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1C
InChIInChI=1S/C17H13ClO2S/c1-10-7-8-12(9-11(10)2)20-17(19)16-15(18)13-5-3-4-6-14(13)21-16/h3-9H,1-2H3
InChIKeyHJMWCTQJAZHMRK-UHFFFAOYSA-N
XLogP5.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.81
LogP ≤ 55.39
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

(2,6-dimethylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 918099
(3-propan-2-yloxycarbonylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 17162364
(4-benzoyl-2-methylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 19225548
phenyl 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 19225760
[4-(phenylcarbamoyl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 19225549
[4-(cyanomethyl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2800046
(2,6-dimethylphenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 3284691
(4-methoxy-2-nitrophenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 55340881
(4-chlorophenyl) 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 19225778
3-chloro-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17169496
[4-(4-methylphenyl)phenyl] 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 19225791
(4,5-dimethoxy-2-methylphenyl)methyl 3-chloro-1-benzothiophene-2-carboxylate
CID 7824780

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl) 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of (3,4-dimethylphenyl) 3-chloro-1-benzothiophene-2-carboxylate (CID 2242302) is (3,4-dimethylphenyl) 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for (3,4-dimethylphenyl) 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for (3,4-dimethylphenyl) 3-chloro-1-benzothiophene-2-carboxylate is Cc1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1C.
What is the InChIKey of (3,4-dimethylphenyl) 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is HJMWCTQJAZHMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClO2S/c1-10-7-8-12(9-11(10)2)20-17(19)16-15(18)13-5-3-4-6-14(13)21-16/h3-9H,1-2H3.
What are the key properties of (3,4-dimethylphenyl) 3-chloro-1-benzothiophene-2-carboxylate?
(3,4-dimethylphenyl) 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 316.81 g/mol, XLogP of 5.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl) 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2242302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).