methyl 4,6-dihydrothieno[3,2-d][2]benzoxepine-4-carboxylate

C14H12O3S — CID 10587418

IUPACmethyl 4,6-dihydrothieno[3,2-d][2]benzoxepine-4-carboxylate
SMILESCOC(=O)C1OCc2ccccc2-c2sccc21
InChIInChI=1S/C14H12O3S/c1-16-14(15)12-11-6-7-18-13(11)10-5-3-2-4-9(10)8-17-12/h2-7,12H,8H2,1H3
InChIKeyGYXYTNZVGSEMSR-UHFFFAOYSA-N
MW260.31 g/mol
LogP3.16
Rot. Bonds1

About methyl 4,6-dihydrothieno[3,2-d][2]benzoxepine-4-carboxylate

methyl 4,6-dihydrothieno[3,2-d][2]benzoxepine-4-carboxylate (PubChem CID 10587418) has the molecular formula C14H12O3S and a molecular weight of 260.31 g/mol. Its IUPAC name is methyl 4,6-dihydrothieno[3,2-d][2]benzoxepine-4-carboxylate.

Molecular Properties

Compound Namemethyl 4,6-dihydrothieno[3,2-d][2]benzoxepine-4-carboxylate
PubChem CID10587418
Molecular FormulaC14H12O3S
Molecular Weight260.31 g/mol
Exact Mass260.05
IUPAC Namemethyl 4,6-dihydrothieno[3,2-d][2]benzoxepine-4-carboxylate
SMILESCOC(=O)C1OCc2ccccc2-c2sccc21
InChIInChI=1S/C14H12O3S/c1-16-14(15)12-11-6-7-18-13(11)10-5-3-2-4-9(10)8-17-12/h2-7,12H,8H2,1H3
InChIKeyGYXYTNZVGSEMSR-UHFFFAOYSA-N
XLogP3.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4,6-dihydrothieno[3,2-d][2]benzoxepine-4-carboxylate?
The IUPAC name of methyl 4,6-dihydrothieno[3,2-d][2]benzoxepine-4-carboxylate (CID 10587418) is methyl 4,6-dihydrothieno[3,2-d][2]benzoxepine-4-carboxylate.
What is the SMILES notation for methyl 4,6-dihydrothieno[3,2-d][2]benzoxepine-4-carboxylate?
The canonical SMILES for methyl 4,6-dihydrothieno[3,2-d][2]benzoxepine-4-carboxylate is COC(=O)C1OCc2ccccc2-c2sccc21.
What is the InChIKey of methyl 4,6-dihydrothieno[3,2-d][2]benzoxepine-4-carboxylate?
The InChIKey is GYXYTNZVGSEMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3S/c1-16-14(15)12-11-6-7-18-13(11)10-5-3-2-4-9(10)8-17-12/h2-7,12H,8H2,1H3.
What are the key properties of methyl 4,6-dihydrothieno[3,2-d][2]benzoxepine-4-carboxylate?
methyl 4,6-dihydrothieno[3,2-d][2]benzoxepine-4-carboxylate has a molecular weight of 260.31 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,6-dihydrothieno[3,2-d][2]benzoxepine-4-carboxylate is sourced from PubChem (CID 10587418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).