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

C10H7ClO2S — CID 130063077

IUPACmethyl 7-chloro-1-benzothiophene-4-carboxylate
SMILESCOC(=O)c1ccc(Cl)c2sccc12
InChIInChI=1S/C10H7ClO2S/c1-13-10(12)7-2-3-8(11)9-6(7)4-5-14-9/h2-5H,1H3
InChIKeyNAGMIMQTKKEQDQ-UHFFFAOYSA-N
MW226.68 g/mol
LogP3.34
Rot. Bonds1

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

methyl 7-chloro-1-benzothiophene-4-carboxylate (PubChem CID 130063077) has the molecular formula C10H7ClO2S and a molecular weight of 226.68 g/mol. Its IUPAC name is methyl 7-chloro-1-benzothiophene-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-1-benzothiophene-4-carboxylate
PubChem CID130063077
Molecular FormulaC10H7ClO2S
Molecular Weight226.68 g/mol
Exact Mass225.99
IUPAC Namemethyl 7-chloro-1-benzothiophene-4-carboxylate
SMILESCOC(=O)c1ccc(Cl)c2sccc12
InChIInChI=1S/C10H7ClO2S/c1-13-10(12)7-2-3-8(11)9-6(7)4-5-14-9/h2-5H,1H3
InChIKeyNAGMIMQTKKEQDQ-UHFFFAOYSA-N
XLogP3.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.68
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 7-chloro-1-benzothiophene-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 7-aminothieno[2,3-c]pyridine-4-carboxylate
CID 135394308
dimethyl 2,3-dimethoxybenzene-1,4-dicarboxylate
CID 10682339
methyl 3-bromo-4-chloro-2-hydroxybenzoate
CID 171027268
methyl 4-chloro-3-methoxy-1-benzothiophene-7-carboxylate
CID 57012464
methyl 4-chloro-2,3-diiodobenzoate
CID 131027106
methyl 4-chloro-3-hydroxy-2-methylbenzoate
CID 22559906
methyl 2,4-dichloro-3-fluorobenzoate
CID 121228328
methyl 3-(bromomethyl)-2,4-dichlorobenzoate
CID 15477480
methyl 7-hydroxy-4-thiophen-2-yl-1-benzothiophene-6-carboxylate
CID 135020771
methyl 2-chloro-5-[1-(1,3-thiazol-2-yl)ethylamino]benzoate
CID 64993310
tetramethyl naphthalene-1,4,5,8-tetracarboxylate
CID 520552
methyl 2-chloro-4-methanehydrazonoylbenzoate
CID 168530914

Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-1-benzothiophene-4-carboxylate?
The IUPAC name of methyl 7-chloro-1-benzothiophene-4-carboxylate (CID 130063077) is methyl 7-chloro-1-benzothiophene-4-carboxylate.
What is the SMILES notation for methyl 7-chloro-1-benzothiophene-4-carboxylate?
The canonical SMILES for methyl 7-chloro-1-benzothiophene-4-carboxylate is COC(=O)c1ccc(Cl)c2sccc12.
What is the InChIKey of methyl 7-chloro-1-benzothiophene-4-carboxylate?
The InChIKey is NAGMIMQTKKEQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClO2S/c1-13-10(12)7-2-3-8(11)9-6(7)4-5-14-9/h2-5H,1H3.
What are the key properties of methyl 7-chloro-1-benzothiophene-4-carboxylate?
methyl 7-chloro-1-benzothiophene-4-carboxylate has a molecular weight of 226.68 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-1-benzothiophene-4-carboxylate is sourced from PubChem (CID 130063077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).