3-chloro-5-methoxy-6-methyl-1-benzothiophene-2-carbonyl chloride

C11H8Cl2O2S — CID 75366830

IUPAC3-chloro-5-methoxy-6-methyl-1-benzothiophene-2-carbonyl chloride
SMILESCOc1cc2c(Cl)c(C(=O)Cl)sc2cc1C
InChIInChI=1S/C11H8Cl2O2S/c1-5-3-8-6(4-7(5)15-2)9(12)10(16-8)11(13)14/h3-4H,1-2H3
InChIKeyBGTNFWRDEXHCII-UHFFFAOYSA-N
MW275.16 g/mol
LogP4.25
Rot. Bonds2

About 3-chloro-5-methoxy-6-methyl-1-benzothiophene-2-carbonyl chloride

3-chloro-5-methoxy-6-methyl-1-benzothiophene-2-carbonyl chloride (PubChem CID 75366830) has the molecular formula C11H8Cl2O2S and a molecular weight of 275.16 g/mol. Its IUPAC name is 3-chloro-5-methoxy-6-methyl-1-benzothiophene-2-carbonyl chloride.

Molecular Properties

Compound Name3-chloro-5-methoxy-6-methyl-1-benzothiophene-2-carbonyl chloride
PubChem CID75366830
Molecular FormulaC11H8Cl2O2S
Molecular Weight275.16 g/mol
Exact Mass273.96
IUPAC Name3-chloro-5-methoxy-6-methyl-1-benzothiophene-2-carbonyl chloride
SMILESCOc1cc2c(Cl)c(C(=O)Cl)sc2cc1C
InChIInChI=1S/C11H8Cl2O2S/c1-5-3-8-6(4-7(5)15-2)9(12)10(16-8)11(13)14/h3-4H,1-2H3
InChIKeyBGTNFWRDEXHCII-UHFFFAOYSA-N
XLogP4.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.16
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-5-methoxy-6-propan-2-yloxy-1-benzothiophene-2-carbonyl chloride
CID 94732896
3-chloro-5,6-dimethoxy-1-benzothiophene-2-carboxamide
CID 70525863
3-methoxy-5-methylthiophene-2-carbonyl chloride
CID 45081654
5-methoxy-6-methyl-3-(3,3,5-trimethylcyclohexyl)oxy-1-benzothiophene-2-carboxylic acid
CID 69181359
3-bromo-5-methoxy-2,6-dimethyl-1-benzothiophene;ethane
CID 142393181
(3-chloro-6-hydroxy-5-methoxy-1-benzothiophen-2-yl)-morpholin-4-ylmethanone
CID 67094205
(4-chloro-2-methylphenyl) 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 19225783
(8-acetyloxy-3,7-dimethyldibenzothiophen-2-yl) acetate
CID 58849633
(2,6-dimethylphenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 3284691
3-[4-(cyclohexylmethoxy)phenoxy]-5-methoxy-6-methyl-1-benzothiophene-2-carboxylic acid
CID 69356759
(2-methoxyphenyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 26101594
(4,5-dimethoxy-2-methylphenyl)methyl 3-chloro-1-benzothiophene-2-carboxylate
CID 7824780

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methoxy-6-methyl-1-benzothiophene-2-carbonyl chloride?
The IUPAC name of 3-chloro-5-methoxy-6-methyl-1-benzothiophene-2-carbonyl chloride (CID 75366830) is 3-chloro-5-methoxy-6-methyl-1-benzothiophene-2-carbonyl chloride.
What is the SMILES notation for 3-chloro-5-methoxy-6-methyl-1-benzothiophene-2-carbonyl chloride?
The canonical SMILES for 3-chloro-5-methoxy-6-methyl-1-benzothiophene-2-carbonyl chloride is COc1cc2c(Cl)c(C(=O)Cl)sc2cc1C.
What is the InChIKey of 3-chloro-5-methoxy-6-methyl-1-benzothiophene-2-carbonyl chloride?
The InChIKey is BGTNFWRDEXHCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2O2S/c1-5-3-8-6(4-7(5)15-2)9(12)10(16-8)11(13)14/h3-4H,1-2H3.
What are the key properties of 3-chloro-5-methoxy-6-methyl-1-benzothiophene-2-carbonyl chloride?
3-chloro-5-methoxy-6-methyl-1-benzothiophene-2-carbonyl chloride has a molecular weight of 275.16 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methoxy-6-methyl-1-benzothiophene-2-carbonyl chloride is sourced from PubChem (CID 75366830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).