methyl 4-(5-chloro-2-methoxyphenyl)-1-benzothiophene-2-carboxylate

C17H13ClO3S — CID 66811385

IUPACmethyl 4-(5-chloro-2-methoxyphenyl)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(-c3cc(Cl)ccc3OC)cccc2s1
InChIInChI=1S/C17H13ClO3S/c1-20-14-7-6-10(18)8-12(14)11-4-3-5-15-13(11)9-16(22-15)17(19)21-2/h3-9H,1-2H3
InChIKeyBOIZUMPBQGLYLV-UHFFFAOYSA-N
MW332.81 g/mol
LogP5.02
Rot. Bonds3

About methyl 4-(5-chloro-2-methoxyphenyl)-1-benzothiophene-2-carboxylate

methyl 4-(5-chloro-2-methoxyphenyl)-1-benzothiophene-2-carboxylate (PubChem CID 66811385) has the molecular formula C17H13ClO3S and a molecular weight of 332.81 g/mol. Its IUPAC name is methyl 4-(5-chloro-2-methoxyphenyl)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(5-chloro-2-methoxyphenyl)-1-benzothiophene-2-carboxylate
PubChem CID66811385
Molecular FormulaC17H13ClO3S
Molecular Weight332.81 g/mol
Exact Mass332.03
IUPAC Namemethyl 4-(5-chloro-2-methoxyphenyl)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(-c3cc(Cl)ccc3OC)cccc2s1
InChIInChI=1S/C17H13ClO3S/c1-20-14-7-6-10(18)8-12(14)11-4-3-5-15-13(11)9-16(22-15)17(19)21-2/h3-9H,1-2H3
InChIKeyBOIZUMPBQGLYLV-UHFFFAOYSA-N
XLogP5.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.81
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(3-methylphenyl)-1-benzothiophene-2-carboxylate
CID 66810885
methyl 4-[2-(3,4-dimethoxyphenyl)ethenyl]-1-benzothiophene-2-carboxylate
CID 57011187
methyl 4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-benzothiophene-2-carboxylate
CID 19007728
methyl 4-[3-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxylate
CID 66811029
methyl 5-[(5-chloro-2-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carboxylate
CID 28560561
N-(diaminomethylidene)-4-(2,5-dichlorophenyl)-1-benzothiophene-2-carboxamide
CID 11525441
methyl 5-fluoro-4-fluorosulfanyl-1-benzothiophene-2-carboxylate
CID 177150642
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 7887199
methyl 2-fluoro-5-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]benzoate
CID 30469108
methyl 4-[2-(1-benzothiophen-4-yl)ethenyl]-1-benzothiophene-2-carboxylate
CID 57282914
methyl 5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112685401
(4-methoxyphenyl) 4-fluoro-1-benzothiophene-2-carboxylate
CID 29441342

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-chloro-2-methoxyphenyl)-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 4-(5-chloro-2-methoxyphenyl)-1-benzothiophene-2-carboxylate (CID 66811385) is methyl 4-(5-chloro-2-methoxyphenyl)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 4-(5-chloro-2-methoxyphenyl)-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 4-(5-chloro-2-methoxyphenyl)-1-benzothiophene-2-carboxylate is COC(=O)c1cc2c(-c3cc(Cl)ccc3OC)cccc2s1.
What is the InChIKey of methyl 4-(5-chloro-2-methoxyphenyl)-1-benzothiophene-2-carboxylate?
The InChIKey is BOIZUMPBQGLYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClO3S/c1-20-14-7-6-10(18)8-12(14)11-4-3-5-15-13(11)9-16(22-15)17(19)21-2/h3-9H,1-2H3.
What are the key properties of methyl 4-(5-chloro-2-methoxyphenyl)-1-benzothiophene-2-carboxylate?
methyl 4-(5-chloro-2-methoxyphenyl)-1-benzothiophene-2-carboxylate has a molecular weight of 332.81 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-chloro-2-methoxyphenyl)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 66811385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).