ethyl 2-methyl-5-phenylthieno[3,2-b]thiophene-3-carboxylate

C16H14O2S2 — CID 102296551

IUPACethyl 2-methyl-5-phenylthieno[3,2-b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(C)sc2cc(-c3ccccc3)sc12
InChIInChI=1S/C16H14O2S2/c1-3-18-16(17)14-10(2)19-13-9-12(20-15(13)14)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3
InChIKeyOOFYJFQRUQPLHR-UHFFFAOYSA-N
MW302.42 g/mol
LogP5.11
Rot. Bonds3

About ethyl 2-methyl-5-phenylthieno[3,2-b]thiophene-3-carboxylate

ethyl 2-methyl-5-phenylthieno[3,2-b]thiophene-3-carboxylate (PubChem CID 102296551) has the molecular formula C16H14O2S2 and a molecular weight of 302.42 g/mol. Its IUPAC name is ethyl 2-methyl-5-phenylthieno[3,2-b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-5-phenylthieno[3,2-b]thiophene-3-carboxylate
PubChem CID102296551
Molecular FormulaC16H14O2S2
Molecular Weight302.42 g/mol
Exact Mass302.04
IUPAC Nameethyl 2-methyl-5-phenylthieno[3,2-b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(C)sc2cc(-c3ccccc3)sc12
InChIInChI=1S/C16H14O2S2/c1-3-18-16(17)14-10(2)19-13-9-12(20-15(13)14)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3
InChIKeyOOFYJFQRUQPLHR-UHFFFAOYSA-N
XLogP5.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.42
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-5-phenylthieno[3,2-b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-methyl-5-phenylthieno[3,2-b]thiophene-3-carboxylate (CID 102296551) is ethyl 2-methyl-5-phenylthieno[3,2-b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-5-phenylthieno[3,2-b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-5-phenylthieno[3,2-b]thiophene-3-carboxylate is CCOC(=O)c1c(C)sc2cc(-c3ccccc3)sc12.
What is the InChIKey of ethyl 2-methyl-5-phenylthieno[3,2-b]thiophene-3-carboxylate?
The InChIKey is OOFYJFQRUQPLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O2S2/c1-3-18-16(17)14-10(2)19-13-9-12(20-15(13)14)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3.
What are the key properties of ethyl 2-methyl-5-phenylthieno[3,2-b]thiophene-3-carboxylate?
ethyl 2-methyl-5-phenylthieno[3,2-b]thiophene-3-carboxylate has a molecular weight of 302.42 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-5-phenylthieno[3,2-b]thiophene-3-carboxylate is sourced from PubChem (CID 102296551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).