ethyl 3-chloro-6-ethyl-1-benzothiophene-2-carboxylate

C13H13ClO2S — CID 831402

IUPACethyl 3-chloro-6-ethyl-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cc(CC)ccc2c1Cl
InChIInChI=1S/C13H13ClO2S/c1-3-8-5-6-9-10(7-8)17-12(11(9)14)13(15)16-4-2/h5-7H,3-4H2,1-2H3
InChIKeyCXPAIIZCNKRBDY-UHFFFAOYSA-N
MW268.76 g/mol
LogP4.29
Rot. Bonds3

About ethyl 3-chloro-6-ethyl-1-benzothiophene-2-carboxylate

ethyl 3-chloro-6-ethyl-1-benzothiophene-2-carboxylate (PubChem CID 831402) has the molecular formula C13H13ClO2S and a molecular weight of 268.76 g/mol. Its IUPAC name is ethyl 3-chloro-6-ethyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-chloro-6-ethyl-1-benzothiophene-2-carboxylate
PubChem CID831402
Molecular FormulaC13H13ClO2S
Molecular Weight268.76 g/mol
Exact Mass268.03
IUPAC Nameethyl 3-chloro-6-ethyl-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cc(CC)ccc2c1Cl
InChIInChI=1S/C13H13ClO2S/c1-3-8-5-6-9-10(7-8)17-12(11(9)14)13(15)16-4-2/h5-7H,3-4H2,1-2H3
InChIKeyCXPAIIZCNKRBDY-UHFFFAOYSA-N
XLogP4.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.76
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-6-ethyl-1-benzothiophene-2-carboxylic acid
CID 904005
(4-ethylphenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 905320
ethyl 4-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]benzoate
CID 4258890
[2-(ethylamino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3962744
ethyl 3-ethyl-6-hydroxy-1-benzothiophene-2-carboxylate
CID 142739792
ethyl 4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]benzoate
CID 4237522
3-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-6-ethyl-1-benzothiophene-2-carboxamide
CID 166277122
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3975527
ethyl 3,4,6-trichloro-1-benzothiophene-2-carboxylate
CID 132590861
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 8761668
ethyl 6-acetyl-3-amino-1-benzothiophene-2-carboxylate
CID 116646160
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 7395272

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-6-ethyl-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-chloro-6-ethyl-1-benzothiophene-2-carboxylate (CID 831402) is ethyl 3-chloro-6-ethyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-chloro-6-ethyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-chloro-6-ethyl-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2cc(CC)ccc2c1Cl.
What is the InChIKey of ethyl 3-chloro-6-ethyl-1-benzothiophene-2-carboxylate?
The InChIKey is CXPAIIZCNKRBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO2S/c1-3-8-5-6-9-10(7-8)17-12(11(9)14)13(15)16-4-2/h5-7H,3-4H2,1-2H3.
What are the key properties of ethyl 3-chloro-6-ethyl-1-benzothiophene-2-carboxylate?
ethyl 3-chloro-6-ethyl-1-benzothiophene-2-carboxylate has a molecular weight of 268.76 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-6-ethyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 831402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).