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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Related Compounds

ethyl 5-(4-fluorophenyl)-4-phenylthiophene-2-carboxylate
CID 131954949
ethyl 4H-thieno[3,2-c]thiochromene-2-carboxylate
CID 141352577
ethyl 2-[(6-methyl-4-oxo-2-phenyl-2,3-dihydrothiochromen-3-yl)methylideneamino]acetate
CID 56635208
ethane;ethyl 4H-thieno[3,2-c]thiochromene-2-carboxylate
CID 166137482
ethyl 5-methyl-4-phenylthiophene-2-carboxylate;5-methyl-4-phenylthiophene-2-carboxylic acid
CID 161205106
benzyl 4-phenyl-4H-thieno[3,2-c]chromene-2-carboxylate
CID 54516455
ethyl naphtho[1,2-g][1]benzothiole-2-carboxylate
CID 14770247
diethyl thieno[3,2-e][1]benzothiole-2,7-dicarboxylate
CID 171984196
ethyl (2S,5S)-7-methyl-3-oxo-2,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 51857790
ethyl 17-hydroxy-13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaene-4-carboxylate
CID 68892516
4-[(6-methyl-4-oxo-2-phenylthiochromen-3-ylidene)methylamino]benzenesulfonamide
CID 54058434
diethyl 3-hydroxy-6-methyl-3H-indene-1,2-dicarboxylate
CID 134983670

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).