(2,6-dimethylphenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate

C18H15ClO3S — CID 3284691

IUPAC(2,6-dimethylphenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
SMILESCOc1ccc2c(Cl)c(C(=O)Oc3c(C)cccc3C)sc2c1
InChIInChI=1S/C18H15ClO3S/c1-10-5-4-6-11(2)16(10)22-18(20)17-15(19)13-8-7-12(21-3)9-14(13)23-17/h4-9H,1-3H3
InChIKeyBRYWOLDCPLULNH-UHFFFAOYSA-N
MW346.84 g/mol
LogP5.40
Rot. Bonds3

About (2,6-dimethylphenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate

(2,6-dimethylphenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate (PubChem CID 3284691) has the molecular formula C18H15ClO3S and a molecular weight of 346.84 g/mol. Its IUPAC name is (2,6-dimethylphenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
PubChem CID3284691
Molecular FormulaC18H15ClO3S
Molecular Weight346.84 g/mol
Exact Mass346.04
IUPAC Name(2,6-dimethylphenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
SMILESCOc1ccc2c(Cl)c(C(=O)Oc3c(C)cccc3C)sc2c1
InChIInChI=1S/C18H15ClO3S/c1-10-5-4-6-11(2)16(10)22-18(20)17-15(19)13-8-7-12(21-3)9-14(13)23-17/h4-9H,1-3H3
InChIKeyBRYWOLDCPLULNH-UHFFFAOYSA-N
XLogP5.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.84
LogP ≤ 55.40
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

(2,6-dimethylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 918099
(4-ethylphenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 905320
phenyl 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 19225760
3-chloro-N-(3-chloro-2-methylphenyl)-6-methoxy-1-benzothiophene-2-carboxamide
CID 1013923
(4-chlorophenyl) 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 19225778
(3,4-dimethylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 2242302
[4-(4-methylphenyl)phenyl] 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 19225791
(4-chloro-2-methylphenyl) 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 19225783
N-(3-acetamidophenyl)-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide
CID 2225268
methyl 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 2801561
[4-[(Z)-[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 6297118
(2-methoxyphenyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 26101594

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate?
The IUPAC name of (2,6-dimethylphenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate (CID 3284691) is (2,6-dimethylphenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate.
What is the SMILES notation for (2,6-dimethylphenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate?
The canonical SMILES for (2,6-dimethylphenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate is COc1ccc2c(Cl)c(C(=O)Oc3c(C)cccc3C)sc2c1.
What is the InChIKey of (2,6-dimethylphenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate?
The InChIKey is BRYWOLDCPLULNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClO3S/c1-10-5-4-6-11(2)16(10)22-18(20)17-15(19)13-8-7-12(21-3)9-14(13)23-17/h4-9H,1-3H3.
What are the key properties of (2,6-dimethylphenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate?
(2,6-dimethylphenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate has a molecular weight of 346.84 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 3284691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).