ethyl 2-methylthieno[2,3-d][1]benzothiepine-5-carboxylate

C16H14O2S2 — CID 134845997

IUPACethyl 2-methylthieno[2,3-d][1]benzothiepine-5-carboxylate
SMILESCCOC(=O)C1=Cc2sc(C)cc2-c2ccccc2S1
InChIInChI=1S/C16H14O2S2/c1-3-18-16(17)15-9-14-12(8-10(2)19-14)11-6-4-5-7-13(11)20-15/h4-9H,3H2,1-2H3
InChIKeyKSYOYAOTTSNNFB-UHFFFAOYSA-N
MW302.42 g/mol
LogP4.73
Rot. Bonds2

About ethyl 2-methylthieno[2,3-d][1]benzothiepine-5-carboxylate

ethyl 2-methylthieno[2,3-d][1]benzothiepine-5-carboxylate (PubChem CID 134845997) has the molecular formula C16H14O2S2 and a molecular weight of 302.42 g/mol. Its IUPAC name is ethyl 2-methylthieno[2,3-d][1]benzothiepine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-methylthieno[2,3-d][1]benzothiepine-5-carboxylate
PubChem CID134845997
Molecular FormulaC16H14O2S2
Molecular Weight302.42 g/mol
Exact Mass302.04
IUPAC Nameethyl 2-methylthieno[2,3-d][1]benzothiepine-5-carboxylate
SMILESCCOC(=O)C1=Cc2sc(C)cc2-c2ccccc2S1
InChIInChI=1S/C16H14O2S2/c1-3-18-16(17)15-9-14-12(8-10(2)19-14)11-6-4-5-7-13(11)20-15/h4-9H,3H2,1-2H3
InChIKeyKSYOYAOTTSNNFB-UHFFFAOYSA-N
XLogP4.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylthieno[2,3-d][1]benzothiepine-5-carboxylate?
The IUPAC name of ethyl 2-methylthieno[2,3-d][1]benzothiepine-5-carboxylate (CID 134845997) is ethyl 2-methylthieno[2,3-d][1]benzothiepine-5-carboxylate.
What is the SMILES notation for ethyl 2-methylthieno[2,3-d][1]benzothiepine-5-carboxylate?
The canonical SMILES for ethyl 2-methylthieno[2,3-d][1]benzothiepine-5-carboxylate is CCOC(=O)C1=Cc2sc(C)cc2-c2ccccc2S1.
What is the InChIKey of ethyl 2-methylthieno[2,3-d][1]benzothiepine-5-carboxylate?
The InChIKey is KSYOYAOTTSNNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O2S2/c1-3-18-16(17)15-9-14-12(8-10(2)19-14)11-6-4-5-7-13(11)20-15/h4-9H,3H2,1-2H3.
What are the key properties of ethyl 2-methylthieno[2,3-d][1]benzothiepine-5-carboxylate?
ethyl 2-methylthieno[2,3-d][1]benzothiepine-5-carboxylate has a molecular weight of 302.42 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylthieno[2,3-d][1]benzothiepine-5-carboxylate is sourced from PubChem (CID 134845997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).