methyl thiopyrano[3,2-b][1]benzazepine-8-carboxylate

C15H11NO2S — CID 87794639

IUPACmethyl thiopyrano[3,2-b][1]benzazepine-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)=CC=C1SC=CC=C1N=2
InChIInChI=1S/C15H11NO2S/c1-18-15(17)11-4-6-12-10(9-11)5-7-14-13(16-12)3-2-8-19-14/h2-9H,1H3
InChIKeyIEONDHFLLWNNFF-UHFFFAOYSA-N
MW269.33 g/mol
LogP1.92
Rot. Bonds1

About methyl thiopyrano[3,2-b][1]benzazepine-8-carboxylate

methyl thiopyrano[3,2-b][1]benzazepine-8-carboxylate (PubChem CID 87794639) has the molecular formula C15H11NO2S and a molecular weight of 269.33 g/mol. Its IUPAC name is methyl thiopyrano[3,2-b][1]benzazepine-8-carboxylate.

Molecular Properties

Compound Namemethyl thiopyrano[3,2-b][1]benzazepine-8-carboxylate
PubChem CID87794639
Molecular FormulaC15H11NO2S
Molecular Weight269.33 g/mol
Exact Mass269.05
IUPAC Namemethyl thiopyrano[3,2-b][1]benzazepine-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)=CC=C1SC=CC=C1N=2
InChIInChI=1S/C15H11NO2S/c1-18-15(17)11-4-6-12-10(9-11)5-7-14-13(16-12)3-2-8-19-14/h2-9H,1H3
InChIKeyIEONDHFLLWNNFF-UHFFFAOYSA-N
XLogP1.92
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl thiopyrano[3,2-b][1]benzazepine-8-carboxylate?
The IUPAC name of methyl thiopyrano[3,2-b][1]benzazepine-8-carboxylate (CID 87794639) is methyl thiopyrano[3,2-b][1]benzazepine-8-carboxylate.
What is the SMILES notation for methyl thiopyrano[3,2-b][1]benzazepine-8-carboxylate?
The canonical SMILES for methyl thiopyrano[3,2-b][1]benzazepine-8-carboxylate is COC(=O)c1ccc2c(c1)=CC=C1SC=CC=C1N=2.
What is the InChIKey of methyl thiopyrano[3,2-b][1]benzazepine-8-carboxylate?
The InChIKey is IEONDHFLLWNNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO2S/c1-18-15(17)11-4-6-12-10(9-11)5-7-14-13(16-12)3-2-8-19-14/h2-9H,1H3.
What are the key properties of methyl thiopyrano[3,2-b][1]benzazepine-8-carboxylate?
methyl thiopyrano[3,2-b][1]benzazepine-8-carboxylate has a molecular weight of 269.33 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl thiopyrano[3,2-b][1]benzazepine-8-carboxylate is sourced from PubChem (CID 87794639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).