ethyl 4-(2-chloro-1-benzothiophen-3-yl)benzoate

C17H13ClO2S — CID 45113805

IUPACethyl 4-(2-chloro-1-benzothiophen-3-yl)benzoate
SMILESCCOC(=O)c1ccc(-c2c(Cl)sc3ccccc23)cc1
InChIInChI=1S/C17H13ClO2S/c1-2-20-17(19)12-9-7-11(8-10-12)15-13-5-3-4-6-14(13)21-16(15)18/h3-10H,2H2,1H3
InChIKeyPCCAMYAGCKWARA-UHFFFAOYSA-N
MW316.81 g/mol
LogP5.40
Rot. Bonds3

About ethyl 4-(2-chloro-1-benzothiophen-3-yl)benzoate

ethyl 4-(2-chloro-1-benzothiophen-3-yl)benzoate (PubChem CID 45113805) has the molecular formula C17H13ClO2S and a molecular weight of 316.81 g/mol. Its IUPAC name is ethyl 4-(2-chloro-1-benzothiophen-3-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(2-chloro-1-benzothiophen-3-yl)benzoate
PubChem CID45113805
Molecular FormulaC17H13ClO2S
Molecular Weight316.81 g/mol
Exact Mass316.03
IUPAC Nameethyl 4-(2-chloro-1-benzothiophen-3-yl)benzoate
SMILESCCOC(=O)c1ccc(-c2c(Cl)sc3ccccc23)cc1
InChIInChI=1S/C17H13ClO2S/c1-2-20-17(19)12-9-7-11(8-10-12)15-13-5-3-4-6-14(13)21-16(15)18/h3-10H,2H2,1H3
InChIKeyPCCAMYAGCKWARA-UHFFFAOYSA-N
XLogP5.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.81
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 122206706
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CID 102259679
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
CID 158970570
CID 158970570

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chloro-1-benzothiophen-3-yl)benzoate?
The IUPAC name of ethyl 4-(2-chloro-1-benzothiophen-3-yl)benzoate (CID 45113805) is ethyl 4-(2-chloro-1-benzothiophen-3-yl)benzoate.
What is the SMILES notation for ethyl 4-(2-chloro-1-benzothiophen-3-yl)benzoate?
The canonical SMILES for ethyl 4-(2-chloro-1-benzothiophen-3-yl)benzoate is CCOC(=O)c1ccc(-c2c(Cl)sc3ccccc23)cc1.
What is the InChIKey of ethyl 4-(2-chloro-1-benzothiophen-3-yl)benzoate?
The InChIKey is PCCAMYAGCKWARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClO2S/c1-2-20-17(19)12-9-7-11(8-10-12)15-13-5-3-4-6-14(13)21-16(15)18/h3-10H,2H2,1H3.
What are the key properties of ethyl 4-(2-chloro-1-benzothiophen-3-yl)benzoate?
ethyl 4-(2-chloro-1-benzothiophen-3-yl)benzoate has a molecular weight of 316.81 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chloro-1-benzothiophen-3-yl)benzoate is sourced from PubChem (CID 45113805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).