ethyl 8-methyl-4-phenyl-4H-thieno[3,2-c]thiochromene-2-carboxylate

C21H18O2S2 — CID 54448052

IUPACethyl 8-methyl-4-phenyl-4H-thieno[3,2-c]thiochromene-2-carboxylate
SMILESCCOC(=O)c1cc2c(s1)-c1cc(C)ccc1SC2c1ccccc1
InChIInChI=1S/C21H18O2S2/c1-3-23-21(22)18-12-16-19(14-7-5-4-6-8-14)24-17-10-9-13(2)11-15(17)20(16)25-18/h4-12,19H,3H2,1-2H3
InChIKeyWSYJYCGQFIZBDD-UHFFFAOYSA-N
MW366.51 g/mol
LogP6.10
Rot. Bonds3

About ethyl 8-methyl-4-phenyl-4H-thieno[3,2-c]thiochromene-2-carboxylate

ethyl 8-methyl-4-phenyl-4H-thieno[3,2-c]thiochromene-2-carboxylate (PubChem CID 54448052) has the molecular formula C21H18O2S2 and a molecular weight of 366.51 g/mol. Its IUPAC name is ethyl 8-methyl-4-phenyl-4H-thieno[3,2-c]thiochromene-2-carboxylate.

Molecular Properties

Compound Nameethyl 8-methyl-4-phenyl-4H-thieno[3,2-c]thiochromene-2-carboxylate
PubChem CID54448052
Molecular FormulaC21H18O2S2
Molecular Weight366.51 g/mol
Exact Mass366.07
IUPAC Nameethyl 8-methyl-4-phenyl-4H-thieno[3,2-c]thiochromene-2-carboxylate
SMILESCCOC(=O)c1cc2c(s1)-c1cc(C)ccc1SC2c1ccccc1
InChIInChI=1S/C21H18O2S2/c1-3-23-21(22)18-12-16-19(14-7-5-4-6-8-14)24-17-10-9-13(2)11-15(17)20(16)25-18/h4-12,19H,3H2,1-2H3
InChIKeyWSYJYCGQFIZBDD-UHFFFAOYSA-N
XLogP6.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.51
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-methyl-4-phenyl-4H-thieno[3,2-c]thiochromene-2-carboxylate?
The IUPAC name of ethyl 8-methyl-4-phenyl-4H-thieno[3,2-c]thiochromene-2-carboxylate (CID 54448052) is ethyl 8-methyl-4-phenyl-4H-thieno[3,2-c]thiochromene-2-carboxylate.
What is the SMILES notation for ethyl 8-methyl-4-phenyl-4H-thieno[3,2-c]thiochromene-2-carboxylate?
The canonical SMILES for ethyl 8-methyl-4-phenyl-4H-thieno[3,2-c]thiochromene-2-carboxylate is CCOC(=O)c1cc2c(s1)-c1cc(C)ccc1SC2c1ccccc1.
What is the InChIKey of ethyl 8-methyl-4-phenyl-4H-thieno[3,2-c]thiochromene-2-carboxylate?
The InChIKey is WSYJYCGQFIZBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O2S2/c1-3-23-21(22)18-12-16-19(14-7-5-4-6-8-14)24-17-10-9-13(2)11-15(17)20(16)25-18/h4-12,19H,3H2,1-2H3.
What are the key properties of ethyl 8-methyl-4-phenyl-4H-thieno[3,2-c]thiochromene-2-carboxylate?
ethyl 8-methyl-4-phenyl-4H-thieno[3,2-c]thiochromene-2-carboxylate has a molecular weight of 366.51 g/mol, XLogP of 6.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-methyl-4-phenyl-4H-thieno[3,2-c]thiochromene-2-carboxylate is sourced from PubChem (CID 54448052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).