methyl 4-chloro-3-methoxy-1-benzothiophene-7-carboxylate

C11H9ClO3S — CID 57012464

IUPACmethyl 4-chloro-3-methoxy-1-benzothiophene-7-carboxylate
SMILESCOC(=O)c1ccc(Cl)c2c(OC)csc12
InChIInChI=1S/C11H9ClO3S/c1-14-8-5-16-10-6(11(13)15-2)3-4-7(12)9(8)10/h3-5H,1-2H3
InChIKeyLHJUPYSGDRPTAW-UHFFFAOYSA-N
MW256.71 g/mol
LogP3.35
Rot. Bonds2

About methyl 4-chloro-3-methoxy-1-benzothiophene-7-carboxylate

methyl 4-chloro-3-methoxy-1-benzothiophene-7-carboxylate (PubChem CID 57012464) has the molecular formula C11H9ClO3S and a molecular weight of 256.71 g/mol. Its IUPAC name is methyl 4-chloro-3-methoxy-1-benzothiophene-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-3-methoxy-1-benzothiophene-7-carboxylate
PubChem CID57012464
Molecular FormulaC11H9ClO3S
Molecular Weight256.71 g/mol
Exact Mass256.00
IUPAC Namemethyl 4-chloro-3-methoxy-1-benzothiophene-7-carboxylate
SMILESCOC(=O)c1ccc(Cl)c2c(OC)csc12
InChIInChI=1S/C11H9ClO3S/c1-14-8-5-16-10-6(11(13)15-2)3-4-7(12)9(8)10/h3-5H,1-2H3
InChIKeyLHJUPYSGDRPTAW-UHFFFAOYSA-N
XLogP3.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.71
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 7-chloro-1-benzothiophene-4-carboxylate
CID 130063077
methyl 4-chloro-1-benzothiophene-3-carboxylate
CID 76854084
4-(4-chloro-3-methoxycarbonylphenyl)-2-methoxybenzoic acid
CID 53228513
tetramethyl naphthalene-1,4,5,8-tetracarboxylate
CID 520552
methyl 4-chloro-2,3-diiodobenzoate
CID 131027106
methyl 4,5,8-trichloroquinoline-3-carboxylate
CID 102614359
methyl 4-[[(3-chlorothiophen-2-yl)methylamino]methyl]-2-methoxybenzoate
CID 99838225
methyl 2,6-dichloro-3-methoxybenzoate
CID 72942143
methyl 2-chloro-3-methoxybenzoate
CID 10262208
methyl 2,4-dichloro-3-fluorobenzoate
CID 121228328
methyl 4-chloro-3-hydroxy-2-methylbenzoate
CID 22559906
methyl 3-(bromomethyl)-2,4-dichlorobenzoate
CID 15477480

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-methoxy-1-benzothiophene-7-carboxylate?
The IUPAC name of methyl 4-chloro-3-methoxy-1-benzothiophene-7-carboxylate (CID 57012464) is methyl 4-chloro-3-methoxy-1-benzothiophene-7-carboxylate.
What is the SMILES notation for methyl 4-chloro-3-methoxy-1-benzothiophene-7-carboxylate?
The canonical SMILES for methyl 4-chloro-3-methoxy-1-benzothiophene-7-carboxylate is COC(=O)c1ccc(Cl)c2c(OC)csc12.
What is the InChIKey of methyl 4-chloro-3-methoxy-1-benzothiophene-7-carboxylate?
The InChIKey is LHJUPYSGDRPTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClO3S/c1-14-8-5-16-10-6(11(13)15-2)3-4-7(12)9(8)10/h3-5H,1-2H3.
What are the key properties of methyl 4-chloro-3-methoxy-1-benzothiophene-7-carboxylate?
methyl 4-chloro-3-methoxy-1-benzothiophene-7-carboxylate has a molecular weight of 256.71 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-methoxy-1-benzothiophene-7-carboxylate is sourced from PubChem (CID 57012464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).