methyl 7-chloro-6-ethynyl-1-benzothiophene-2-carboxylate

C12H7ClO2S — CID 167717065

IUPACmethyl 7-chloro-6-ethynyl-1-benzothiophene-2-carboxylate
SMILESC#Cc1ccc2cc(C(=O)OC)sc2c1Cl
InChIInChI=1S/C12H7ClO2S/c1-3-7-4-5-8-6-9(12(14)15-2)16-11(8)10(7)13/h1,4-6H,2H3
InChIKeyXIFVGOYYDFTRRA-UHFFFAOYSA-N
MW250.71 g/mol
LogP3.32
Rot. Bonds1

About methyl 7-chloro-6-ethynyl-1-benzothiophene-2-carboxylate

methyl 7-chloro-6-ethynyl-1-benzothiophene-2-carboxylate (PubChem CID 167717065) has the molecular formula C12H7ClO2S and a molecular weight of 250.71 g/mol. Its IUPAC name is methyl 7-chloro-6-ethynyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-6-ethynyl-1-benzothiophene-2-carboxylate
PubChem CID167717065
Molecular FormulaC12H7ClO2S
Molecular Weight250.71 g/mol
Exact Mass249.99
IUPAC Namemethyl 7-chloro-6-ethynyl-1-benzothiophene-2-carboxylate
SMILESC#Cc1ccc2cc(C(=O)OC)sc2c1Cl
InChIInChI=1S/C12H7ClO2S/c1-3-7-4-5-8-6-9(12(14)15-2)16-11(8)10(7)13/h1,4-6H,2H3
InChIKeyXIFVGOYYDFTRRA-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.71
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 7-chlorothieno[2,3-c]pyridine-2-carboxylate
CID 84691442
methyl 6-bromo-7-methoxy-1-benzothiophene-2-carboxylate
CID 121413713
methyl 7-aminothieno[2,3-c]pyridine-2-carboxylate
CID 84675996
methyl 7-(dimethylamino)-1-benzothiophene-2-carboxylate
CID 121413842
methyl 7-chlorothieno[3,2-b]pyridine-2-carboxylate
CID 59424429
methyl 5-chloro-4-fluorothiophene-2-carboxylate
CID 121232058
methyl 6-formyl-1-benzothiophene-2-carboxylate
CID 22012604
methyl 2-chloro-5-ethynyl-4-fluorobenzoate
CID 86032898
methyl 2-chloro-5-ethynylbenzoate
CID 86595910
methyl 4-chloro-5-cyanothieno[2,3-b]pyridine-2-carboxylate
CID 69252041
dimethyl 5-aminothiophene-2,4-dicarboxylate
CID 19982419
methyl 5,6-difluoro-1-benzothiophene-2-carboxylate
CID 165347141

Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-6-ethynyl-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 7-chloro-6-ethynyl-1-benzothiophene-2-carboxylate (CID 167717065) is methyl 7-chloro-6-ethynyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 7-chloro-6-ethynyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 7-chloro-6-ethynyl-1-benzothiophene-2-carboxylate is C#Cc1ccc2cc(C(=O)OC)sc2c1Cl.
What is the InChIKey of methyl 7-chloro-6-ethynyl-1-benzothiophene-2-carboxylate?
The InChIKey is XIFVGOYYDFTRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClO2S/c1-3-7-4-5-8-6-9(12(14)15-2)16-11(8)10(7)13/h1,4-6H,2H3.
What are the key properties of methyl 7-chloro-6-ethynyl-1-benzothiophene-2-carboxylate?
methyl 7-chloro-6-ethynyl-1-benzothiophene-2-carboxylate has a molecular weight of 250.71 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-6-ethynyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 167717065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).