ethyl 5-amino-2-(4-chlorophenyl)thieno[2,3-b]thiophene-4-carboxylate

C15H12ClNO2S2 — CID 44514941

IUPACethyl 5-amino-2-(4-chlorophenyl)thieno[2,3-b]thiophene-4-carboxylate
SMILESCCOC(=O)c1c(N)sc2sc(-c3ccc(Cl)cc3)cc12
InChIInChI=1S/C15H12ClNO2S2/c1-2-19-14(18)12-10-7-11(20-15(10)21-13(12)17)8-3-5-9(16)6-4-8/h3-7H,2,17H2,1H3
InChIKeyJALOPABNWZIOKL-UHFFFAOYSA-N
MW337.85 g/mol
LogP5.04
Rot. Bonds3

About ethyl 5-amino-2-(4-chlorophenyl)thieno[2,3-b]thiophene-4-carboxylate

ethyl 5-amino-2-(4-chlorophenyl)thieno[2,3-b]thiophene-4-carboxylate (PubChem CID 44514941) has the molecular formula C15H12ClNO2S2 and a molecular weight of 337.85 g/mol. Its IUPAC name is ethyl 5-amino-2-(4-chlorophenyl)thieno[2,3-b]thiophene-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-2-(4-chlorophenyl)thieno[2,3-b]thiophene-4-carboxylate
PubChem CID44514941
Molecular FormulaC15H12ClNO2S2
Molecular Weight337.85 g/mol
Exact Mass337.00
IUPAC Nameethyl 5-amino-2-(4-chlorophenyl)thieno[2,3-b]thiophene-4-carboxylate
SMILESCCOC(=O)c1c(N)sc2sc(-c3ccc(Cl)cc3)cc12
InChIInChI=1S/C15H12ClNO2S2/c1-2-19-14(18)12-10-7-11(20-15(10)21-13(12)17)8-3-5-9(16)6-4-8/h3-7H,2,17H2,1H3
InChIKeyJALOPABNWZIOKL-UHFFFAOYSA-N
XLogP5.04
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.85
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-amino-4,5-bis(4-chlorophenyl)thiophene-3-carboxylate
CID 141288217
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
ethyl 2-amino-4-(4-chloro-3-methylphenyl)-5-methylthiophene-3-carboxylate
CID 39079141
diethyl 2,5-dichlorothiophene-3,4-dicarboxylate
CID 102280314
ethyl 2,6-bis(4-chlorophenyl)-1-methyl-4-oxopyridine-3-carboxylate
CID 22159888
ethyl 2-chloro-3,6-difluorobenzoate
CID 46311291
ethyl 3-[(2-acetyloxyacetyl)amino]-5-(4-chlorophenyl)thiophene-2-carboxylate
CID 4857796
ethyl 4-chloro-2-(4-chlorophenyl)thieno[2,3-d]pyridazine-7-carboxylate;methylidenecyclohexane
CID 123201108
ethyl 3-amino-4-(4-chlorophenyl)-2-cyano-6-methylthieno[2,3-b]pyridine-5-carboxylate
CID 144756247
ethyl 4-(5-aminothiophen-2-yl)benzoate
CID 19014273
ethyl 5-(4-chlorophenyl)-1,2-oxazole-3-carboxylate
CID 13035537

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-(4-chlorophenyl)thieno[2,3-b]thiophene-4-carboxylate?
The IUPAC name of ethyl 5-amino-2-(4-chlorophenyl)thieno[2,3-b]thiophene-4-carboxylate (CID 44514941) is ethyl 5-amino-2-(4-chlorophenyl)thieno[2,3-b]thiophene-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-2-(4-chlorophenyl)thieno[2,3-b]thiophene-4-carboxylate?
The canonical SMILES for ethyl 5-amino-2-(4-chlorophenyl)thieno[2,3-b]thiophene-4-carboxylate is CCOC(=O)c1c(N)sc2sc(-c3ccc(Cl)cc3)cc12.
What is the InChIKey of ethyl 5-amino-2-(4-chlorophenyl)thieno[2,3-b]thiophene-4-carboxylate?
The InChIKey is JALOPABNWZIOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO2S2/c1-2-19-14(18)12-10-7-11(20-15(10)21-13(12)17)8-3-5-9(16)6-4-8/h3-7H,2,17H2,1H3.
What are the key properties of ethyl 5-amino-2-(4-chlorophenyl)thieno[2,3-b]thiophene-4-carboxylate?
ethyl 5-amino-2-(4-chlorophenyl)thieno[2,3-b]thiophene-4-carboxylate has a molecular weight of 337.85 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2-(4-chlorophenyl)thieno[2,3-b]thiophene-4-carboxylate is sourced from PubChem (CID 44514941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).