ethyl 2,5-dichloro-4-(4-ethoxycarbonylphenyl)thiophene-3-carboxylate

C16H14Cl2O4S — CID 102280305

IUPACethyl 2,5-dichloro-4-(4-ethoxycarbonylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1ccc(-c2c(Cl)sc(Cl)c2C(=O)OCC)cc1
InChIInChI=1S/C16H14Cl2O4S/c1-3-21-15(19)10-7-5-9(6-8-10)11-12(16(20)22-4-2)14(18)23-13(11)17/h5-8H,3-4H2,1-2H3
InChIKeyKBWYGLXNSLZWIO-UHFFFAOYSA-N
MW373.26 g/mol
LogP5.08
Rot. Bonds5

About ethyl 2,5-dichloro-4-(4-ethoxycarbonylphenyl)thiophene-3-carboxylate

ethyl 2,5-dichloro-4-(4-ethoxycarbonylphenyl)thiophene-3-carboxylate (PubChem CID 102280305) has the molecular formula C16H14Cl2O4S and a molecular weight of 373.26 g/mol. Its IUPAC name is ethyl 2,5-dichloro-4-(4-ethoxycarbonylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dichloro-4-(4-ethoxycarbonylphenyl)thiophene-3-carboxylate
PubChem CID102280305
Molecular FormulaC16H14Cl2O4S
Molecular Weight373.26 g/mol
Exact Mass372.00
IUPAC Nameethyl 2,5-dichloro-4-(4-ethoxycarbonylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1ccc(-c2c(Cl)sc(Cl)c2C(=O)OCC)cc1
InChIInChI=1S/C16H14Cl2O4S/c1-3-21-15(19)10-7-5-9(6-8-10)11-12(16(20)22-4-2)14(18)23-13(11)17/h5-8H,3-4H2,1-2H3
InChIKeyKBWYGLXNSLZWIO-UHFFFAOYSA-N
XLogP5.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.26
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(2-chloro-1-benzothiophen-3-yl)benzoate
CID 45113805
diethyl 2,5-dichlorothiophene-3,4-dicarboxylate
CID 102280314
ethyl 4-(5-chlorothiophen-3-yl)benzoate
CID 102259679
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 2-amino-4,5-bis(4-chlorophenyl)thiophene-3-carboxylate
CID 141288217
ethyl 4-[5-(4-ethoxycarbonylphenyl)-1-methylpyrrol-2-yl]benzoate
CID 102204589
(4-ethoxycarbonylphenyl)-λ2-stannane
CID 173440121
ethyl 4-(5-bromothiophen-2-yl)benzoate
CID 11630973
ethyl 4-(5-aminothiophen-2-yl)benzoate
CID 19014273
ethyl 2-amino-4-(4-chlorophenyl)-5-ethylthiophene-3-carboxylate
CID 39079161
ethyl 2-amino-5-[[5-amino-3-(4-chlorophenyl)-4-ethoxycarbonylthiophen-2-yl]methyl]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 167938602

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dichloro-4-(4-ethoxycarbonylphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2,5-dichloro-4-(4-ethoxycarbonylphenyl)thiophene-3-carboxylate (CID 102280305) is ethyl 2,5-dichloro-4-(4-ethoxycarbonylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2,5-dichloro-4-(4-ethoxycarbonylphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2,5-dichloro-4-(4-ethoxycarbonylphenyl)thiophene-3-carboxylate is CCOC(=O)c1ccc(-c2c(Cl)sc(Cl)c2C(=O)OCC)cc1.
What is the InChIKey of ethyl 2,5-dichloro-4-(4-ethoxycarbonylphenyl)thiophene-3-carboxylate?
The InChIKey is KBWYGLXNSLZWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2O4S/c1-3-21-15(19)10-7-5-9(6-8-10)11-12(16(20)22-4-2)14(18)23-13(11)17/h5-8H,3-4H2,1-2H3.
What are the key properties of ethyl 2,5-dichloro-4-(4-ethoxycarbonylphenyl)thiophene-3-carboxylate?
ethyl 2,5-dichloro-4-(4-ethoxycarbonylphenyl)thiophene-3-carboxylate has a molecular weight of 373.26 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dichloro-4-(4-ethoxycarbonylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 102280305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).