methyl 1,1-dioxospiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclobutane]-7-carboxylate

C14H17NO4S — CID 115099967

IUPACmethyl 1,1-dioxospiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclobutane]-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NCC1(CCC1)CS2(=O)=O
InChIInChI=1S/C14H17NO4S/c1-19-13(16)10-3-4-12-11(7-10)15-8-14(5-2-6-14)9-20(12,17)18/h3-4,7,15H,2,5-6,8-9H2,1H3
InChIKeyDUTPCNJGUSSVBW-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.84
Rot. Bonds1

About methyl 1,1-dioxospiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclobutane]-7-carboxylate

methyl 1,1-dioxospiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclobutane]-7-carboxylate (PubChem CID 115099967) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is methyl 1,1-dioxospiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclobutane]-7-carboxylate.

Molecular Properties

Compound Namemethyl 1,1-dioxospiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclobutane]-7-carboxylate
PubChem CID115099967
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Namemethyl 1,1-dioxospiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclobutane]-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NCC1(CCC1)CS2(=O)=O
InChIInChI=1S/C14H17NO4S/c1-19-13(16)10-3-4-12-11(7-10)15-8-14(5-2-6-14)9-20(12,17)18/h3-4,7,15H,2,5-6,8-9H2,1H3
InChIKeyDUTPCNJGUSSVBW-UHFFFAOYSA-N
XLogP1.84
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 1,1-dioxospiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclobutane]-7-carboxylate with MolForge

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Related Compounds

methyl 1,1-dioxospiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclopropane]-7-carboxylate
CID 115098955
methyl spiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclopentane]-7-carboxylate
CID 115100069
8-methoxyspiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclohexane] 1,1-dioxide
CID 115099872
methyl 1,2-dihydroquinoline-6-carboxylate
CID 141126799
methyl 3-methyl-1,1-dioxo-2H-1,3-benzothiazole-5-carboxylate
CID 19355027
methyl (3S)-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-5-carboxylate
CID 125474692
methyl spiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclohexane]-6-carboxylate
CID 115100140
methyl spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclohexane]-9-carboxylate
CID 115100131
methyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopentane]-7-carboxylate
CID 115100077
methyl 3-methyl-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepine-8-carboxylate
CID 115098796
methyl 4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopropane]-7-carboxylate
CID 115098940
methyl 3-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-carboxylate
CID 54763506

Frequently Asked Questions

What is the IUPAC name of methyl 1,1-dioxospiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclobutane]-7-carboxylate?
The IUPAC name of methyl 1,1-dioxospiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclobutane]-7-carboxylate (CID 115099967) is methyl 1,1-dioxospiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclobutane]-7-carboxylate.
What is the SMILES notation for methyl 1,1-dioxospiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclobutane]-7-carboxylate?
The canonical SMILES for methyl 1,1-dioxospiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclobutane]-7-carboxylate is COC(=O)c1ccc2c(c1)NCC1(CCC1)CS2(=O)=O.
What is the InChIKey of methyl 1,1-dioxospiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclobutane]-7-carboxylate?
The InChIKey is DUTPCNJGUSSVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-19-13(16)10-3-4-12-11(7-10)15-8-14(5-2-6-14)9-20(12,17)18/h3-4,7,15H,2,5-6,8-9H2,1H3.
What are the key properties of methyl 1,1-dioxospiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclobutane]-7-carboxylate?
methyl 1,1-dioxospiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclobutane]-7-carboxylate has a molecular weight of 295.36 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,1-dioxospiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclobutane]-7-carboxylate is sourced from PubChem (CID 115099967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).