3-chloro-5-methoxy-6-propan-2-yloxy-1-benzothiophene-2-carbonyl chloride

C13H12Cl2O3S — CID 94732896

IUPAC3-chloro-5-methoxy-6-propan-2-yloxy-1-benzothiophene-2-carbonyl chloride
SMILESCOc1cc2c(Cl)c(C(=O)Cl)sc2cc1OC(C)C
InChIInChI=1S/C13H12Cl2O3S/c1-6(2)18-9-5-10-7(4-8(9)17-3)11(14)12(19-10)13(15)16/h4-6H,1-3H3
InChIKeyZQKSVOYQPMAAEE-UHFFFAOYSA-N
MW319.21 g/mol
LogP4.73
Rot. Bonds4

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

3-chloro-5-methoxy-6-propan-2-yloxy-1-benzothiophene-2-carbonyl chloride (PubChem CID 94732896) has the molecular formula C13H12Cl2O3S and a molecular weight of 319.21 g/mol. Its IUPAC name is 3-chloro-5-methoxy-6-propan-2-yloxy-1-benzothiophene-2-carbonyl chloride.

Molecular Properties

Compound Name3-chloro-5-methoxy-6-propan-2-yloxy-1-benzothiophene-2-carbonyl chloride
PubChem CID94732896
Molecular FormulaC13H12Cl2O3S
Molecular Weight319.21 g/mol
Exact Mass317.99
IUPAC Name3-chloro-5-methoxy-6-propan-2-yloxy-1-benzothiophene-2-carbonyl chloride
SMILESCOc1cc2c(Cl)c(C(=O)Cl)sc2cc1OC(C)C
InChIInChI=1S/C13H12Cl2O3S/c1-6(2)18-9-5-10-7(4-8(9)17-3)11(14)12(19-10)13(15)16/h4-6H,1-3H3
InChIKeyZQKSVOYQPMAAEE-UHFFFAOYSA-N
XLogP4.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methoxy-6-propan-2-yloxy-1-benzothiophene-2-carbonyl chloride?
The IUPAC name of 3-chloro-5-methoxy-6-propan-2-yloxy-1-benzothiophene-2-carbonyl chloride (CID 94732896) is 3-chloro-5-methoxy-6-propan-2-yloxy-1-benzothiophene-2-carbonyl chloride.
What is the SMILES notation for 3-chloro-5-methoxy-6-propan-2-yloxy-1-benzothiophene-2-carbonyl chloride?
The canonical SMILES for 3-chloro-5-methoxy-6-propan-2-yloxy-1-benzothiophene-2-carbonyl chloride is COc1cc2c(Cl)c(C(=O)Cl)sc2cc1OC(C)C.
What is the InChIKey of 3-chloro-5-methoxy-6-propan-2-yloxy-1-benzothiophene-2-carbonyl chloride?
The InChIKey is ZQKSVOYQPMAAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2O3S/c1-6(2)18-9-5-10-7(4-8(9)17-3)11(14)12(19-10)13(15)16/h4-6H,1-3H3.
What are the key properties of 3-chloro-5-methoxy-6-propan-2-yloxy-1-benzothiophene-2-carbonyl chloride?
3-chloro-5-methoxy-6-propan-2-yloxy-1-benzothiophene-2-carbonyl chloride has a molecular weight of 319.21 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methoxy-6-propan-2-yloxy-1-benzothiophene-2-carbonyl chloride is sourced from PubChem (CID 94732896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).