ethane;ethyl 4H-thieno[3,2-c]thiochromene-2-carboxylate

C16H18O2S2 — CID 166137482

IUPACethane;ethyl 4H-thieno[3,2-c]thiochromene-2-carboxylate
SMILESCC.CCOC(=O)c1cc2c(s1)-c1ccccc1SC2
InChIInChI=1S/C14H12O2S2.C2H6/c1-2-16-14(15)12-7-9-8-17-11-6-4-3-5-10(11)13(9)18-12;1-2/h3-7H,2,8H2,1H3;1-2H3
InChIKeyPMUHDNOZUXJUCJ-UHFFFAOYSA-N
MW306.45 g/mol
LogP5.22
Rot. Bonds2

About ethane;ethyl 4H-thieno[3,2-c]thiochromene-2-carboxylate

ethane;ethyl 4H-thieno[3,2-c]thiochromene-2-carboxylate (PubChem CID 166137482) has the molecular formula C16H18O2S2 and a molecular weight of 306.45 g/mol. Its IUPAC name is ethane;ethyl 4H-thieno[3,2-c]thiochromene-2-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 4H-thieno[3,2-c]thiochromene-2-carboxylate
PubChem CID166137482
Molecular FormulaC16H18O2S2
Molecular Weight306.45 g/mol
Exact Mass306.07
IUPAC Nameethane;ethyl 4H-thieno[3,2-c]thiochromene-2-carboxylate
SMILESCC.CCOC(=O)c1cc2c(s1)-c1ccccc1SC2
InChIInChI=1S/C14H12O2S2.C2H6/c1-2-16-14(15)12-7-9-8-17-11-6-4-3-5-10(11)13(9)18-12;1-2/h3-7H,2,8H2,1H3;1-2H3
InChIKeyPMUHDNOZUXJUCJ-UHFFFAOYSA-N
XLogP5.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.45
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4H-thieno[3,2-c]thiochromene-2-carboxylate
CID 141352577
N-benzyl-N-ethyl-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 20889018
N-methyl-N-phenyl-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 46261423
ethyl 6-methyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate
CID 130248446
N-(4-methoxyphenyl)-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 6623288
ethyl 8-amino-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 23117358
8-methyl-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 137369719
N-(4-chlorophenyl)-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 20889036
ethyl 6-thiabicyclo[3.2.1]octa-1(8),2,4-triene-8-carboxylate
CID 142647601
8-methyl-4H-thieno[3,2-c]thiochromene-2-carboxylic acid
CID 137369706
N-(2-methyl-3-nitrophenyl)-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 46261424
ethyl (2E)-2-(4H-thieno[3,2-c][1]benzothiepin-10-ylidene)acetate
CID 10425023

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 4H-thieno[3,2-c]thiochromene-2-carboxylate?
The IUPAC name of ethane;ethyl 4H-thieno[3,2-c]thiochromene-2-carboxylate (CID 166137482) is ethane;ethyl 4H-thieno[3,2-c]thiochromene-2-carboxylate.
What is the SMILES notation for ethane;ethyl 4H-thieno[3,2-c]thiochromene-2-carboxylate?
The canonical SMILES for ethane;ethyl 4H-thieno[3,2-c]thiochromene-2-carboxylate is CC.CCOC(=O)c1cc2c(s1)-c1ccccc1SC2.
What is the InChIKey of ethane;ethyl 4H-thieno[3,2-c]thiochromene-2-carboxylate?
The InChIKey is PMUHDNOZUXJUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O2S2.C2H6/c1-2-16-14(15)12-7-9-8-17-11-6-4-3-5-10(11)13(9)18-12;1-2/h3-7H,2,8H2,1H3;1-2H3.
What are the key properties of ethane;ethyl 4H-thieno[3,2-c]thiochromene-2-carboxylate?
ethane;ethyl 4H-thieno[3,2-c]thiochromene-2-carboxylate has a molecular weight of 306.45 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 4H-thieno[3,2-c]thiochromene-2-carboxylate is sourced from PubChem (CID 166137482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).