methyl 5-oxo-1,2-dihydro-3-benzothiepine-2-carboxylate

C12H12O3S — CID 10633555

IUPACmethyl 5-oxo-1,2-dihydro-3-benzothiepine-2-carboxylate
SMILESCOC(=O)C1Cc2ccccc2C(=O)CS1
InChIInChI=1S/C12H12O3S/c1-15-12(14)11-6-8-4-2-3-5-9(8)10(13)7-16-11/h2-5,11H,6-7H2,1H3
InChIKeyGTJSDMAOFUOGRT-UHFFFAOYSA-N
MW236.29 g/mol
LogP1.70
Rot. Bonds1

About methyl 5-oxo-1,2-dihydro-3-benzothiepine-2-carboxylate

methyl 5-oxo-1,2-dihydro-3-benzothiepine-2-carboxylate (PubChem CID 10633555) has the molecular formula C12H12O3S and a molecular weight of 236.29 g/mol. Its IUPAC name is methyl 5-oxo-1,2-dihydro-3-benzothiepine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-oxo-1,2-dihydro-3-benzothiepine-2-carboxylate
PubChem CID10633555
Molecular FormulaC12H12O3S
Molecular Weight236.29 g/mol
Exact Mass236.05
IUPAC Namemethyl 5-oxo-1,2-dihydro-3-benzothiepine-2-carboxylate
SMILESCOC(=O)C1Cc2ccccc2C(=O)CS1
InChIInChI=1S/C12H12O3S/c1-15-12(14)11-6-8-4-2-3-5-9(8)10(13)7-16-11/h2-5,11H,6-7H2,1H3
InChIKeyGTJSDMAOFUOGRT-UHFFFAOYSA-N
XLogP1.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chlorophenyl)-5-oxo-1,2-dihydro-3-benzothiepine-2-carboxamide
CID 57137379
methyl 4-oxo-2,3-dihydrothiochromene-2-carboxylate
CID 131582271
3-methyl-3,4-dihydro-1H-2-benzothiepin-5-one
CID 82885566
methyl (7S)-bicyclo[4.2.0]octa-1,3,5-triene-7-carboxylate
CID 124511173
methyl 5-methyl-4-oxothiolane-2-carboxylate
CID 130027968
methyl (2S)-1-(2-methoxy-2-oxoethyl)-2,3-dihydroindole-2-carboxylate
CID 100944786
(2-phenylphenyl) (2R)-2,3-dihydro-1-benzothiophene-2-carboxylate
CID 97082979
methyl 2-oxotricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaene-9-carboxylate
CID 102398113
methyl 7-methyl-3-oxo-1,2-dihydroindene-1-carboxylate
CID 121009125
9H-fluorene;methyl acetate
CID 143080534
methyl 2-oxo-1,3-dihydroindene-1-carboxylate
CID 10888732
methyl (2R)-1-(2,3-dihydro-1-benzothiophene-2-carbonyl)piperidine-2-carboxylate
CID 79835980

Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-1,2-dihydro-3-benzothiepine-2-carboxylate?
The IUPAC name of methyl 5-oxo-1,2-dihydro-3-benzothiepine-2-carboxylate (CID 10633555) is methyl 5-oxo-1,2-dihydro-3-benzothiepine-2-carboxylate.
What is the SMILES notation for methyl 5-oxo-1,2-dihydro-3-benzothiepine-2-carboxylate?
The canonical SMILES for methyl 5-oxo-1,2-dihydro-3-benzothiepine-2-carboxylate is COC(=O)C1Cc2ccccc2C(=O)CS1.
What is the InChIKey of methyl 5-oxo-1,2-dihydro-3-benzothiepine-2-carboxylate?
The InChIKey is GTJSDMAOFUOGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3S/c1-15-12(14)11-6-8-4-2-3-5-9(8)10(13)7-16-11/h2-5,11H,6-7H2,1H3.
What are the key properties of methyl 5-oxo-1,2-dihydro-3-benzothiepine-2-carboxylate?
methyl 5-oxo-1,2-dihydro-3-benzothiepine-2-carboxylate has a molecular weight of 236.29 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-1,2-dihydro-3-benzothiepine-2-carboxylate is sourced from PubChem (CID 10633555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).