ethyl 3-oxothioxanthene-1-carboxylate

C16H12O3S — CID 141217034

IUPACethyl 3-oxothioxanthene-1-carboxylate
SMILESCCOC(=O)c1cc(=O)cc2sc3ccccc3cc1-2
InChIInChI=1S/C16H12O3S/c1-2-19-16(18)13-8-11(17)9-15-12(13)7-10-5-3-4-6-14(10)20-15/h3-9H,2H2,1H3
InChIKeyVDHNOLHPTAOZQN-UHFFFAOYSA-N
MW284.34 g/mol
LogP3.54
Rot. Bonds2

About ethyl 3-oxothioxanthene-1-carboxylate

ethyl 3-oxothioxanthene-1-carboxylate (PubChem CID 141217034) has the molecular formula C16H12O3S and a molecular weight of 284.34 g/mol. Its IUPAC name is ethyl 3-oxothioxanthene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxothioxanthene-1-carboxylate
PubChem CID141217034
Molecular FormulaC16H12O3S
Molecular Weight284.34 g/mol
Exact Mass284.05
IUPAC Nameethyl 3-oxothioxanthene-1-carboxylate
SMILESCCOC(=O)c1cc(=O)cc2sc3ccccc3cc1-2
InChIInChI=1S/C16H12O3S/c1-2-19-16(18)13-8-11(17)9-15-12(13)7-10-5-3-4-6-14(10)20-15/h3-9H,2H2,1H3
InChIKeyVDHNOLHPTAOZQN-UHFFFAOYSA-N
XLogP3.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

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2-(1-benzothiophen-2-yl)-5-methyl-4-(trifluoromethoxy)benzamide
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diethyl 2-[4-[2,5-bis(ethoxycarbonyl)-4-(5-trimethylsilylthieno[3,2-b]thiophen-2-yl)phenyl]phenyl]-5-(5-trimethylsilylthieno[3,2-b]thiophen-2-yl)benzene-1,4-dicarboxylate
CID 90060811
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ethyl (3S)-3-(1-benzothiophen-2-yl)-3-hydroxypropanoate
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diethyl 6-methoxyazulene-1,3-dicarboxylate
CID 101063451
diethyl 2-bromo-5-(5-trimethylsilylthieno[3,2-b]thiophen-2-yl)benzene-1,4-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxothioxanthene-1-carboxylate?
The IUPAC name of ethyl 3-oxothioxanthene-1-carboxylate (CID 141217034) is ethyl 3-oxothioxanthene-1-carboxylate.
What is the SMILES notation for ethyl 3-oxothioxanthene-1-carboxylate?
The canonical SMILES for ethyl 3-oxothioxanthene-1-carboxylate is CCOC(=O)c1cc(=O)cc2sc3ccccc3cc1-2.
What is the InChIKey of ethyl 3-oxothioxanthene-1-carboxylate?
The InChIKey is VDHNOLHPTAOZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O3S/c1-2-19-16(18)13-8-11(17)9-15-12(13)7-10-5-3-4-6-14(10)20-15/h3-9H,2H2,1H3.
What are the key properties of ethyl 3-oxothioxanthene-1-carboxylate?
ethyl 3-oxothioxanthene-1-carboxylate has a molecular weight of 284.34 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxothioxanthene-1-carboxylate is sourced from PubChem (CID 141217034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).