methyl spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]-6-carboxylate

C14H17NO2S — CID 115099947

IUPACmethyl spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]-6-carboxylate
SMILESCOC(=O)c1cccc2c1NCC1(CCC1)CS2
InChIInChI=1S/C14H17NO2S/c1-17-13(16)10-4-2-5-11-12(10)15-8-14(9-18-11)6-3-7-14/h2,4-5,15H,3,6-9H2,1H3
InChIKeySMMYACTVUIKDDZ-UHFFFAOYSA-N
MW263.36 g/mol
LogP3.16
Rot. Bonds1

About methyl spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]-6-carboxylate

methyl spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]-6-carboxylate (PubChem CID 115099947) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is methyl spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]-6-carboxylate.

Molecular Properties

Compound Namemethyl spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]-6-carboxylate
PubChem CID115099947
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Namemethyl spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]-6-carboxylate
SMILESCOC(=O)c1cccc2c1NCC1(CCC1)CS2
InChIInChI=1S/C14H17NO2S/c1-17-13(16)10-4-2-5-11-12(10)15-8-14(9-18-11)6-3-7-14/h2,4-5,15H,3,6-9H2,1H3
InChIKeySMMYACTVUIKDDZ-UHFFFAOYSA-N
XLogP3.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]-6-carboxylate with MolForge

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Related Compounds

spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclopentane]-6-carboxylic acid
CID 115100054
methyl spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclohexane]-9-carboxylate
CID 115100131
methyl spiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclohexane]-6-carboxylate
CID 115100140
6-bromospiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]
CID 115099309
6-methoxyspiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclohexane]
CID 115099780
methyl 4-oxospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopentane]-6-carboxylate
CID 115100058
methyl 2,2-dimethyl-3-oxo-4H-1,4-benzothiazine-5-carboxylate
CID 115096573
methyl 3-oxo-2,4-dihydro-1H-quinoxaline-5-carboxylate
CID 115095927
methyl 3,3-dimethyl-2-oxo-4H-1,4-benzothiazine-5-carboxylate
CID 115095853
methyl 2,2,4-trimethyl-3,4-dihydro-1H-quinoline-8-carboxylate
CID 127243793
methyl 3,3-dimethyl-4-oxo-2,5-dihydro-1H-1,5-benzodiazepine-6-carboxylate
CID 115098711
methyl 2,3,4,5-tetrahydro-1,5-benzoxazepine-6-carboxylate
CID 115098661

Frequently Asked Questions

What is the IUPAC name of methyl spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]-6-carboxylate?
The IUPAC name of methyl spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]-6-carboxylate (CID 115099947) is methyl spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]-6-carboxylate.
What is the SMILES notation for methyl spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]-6-carboxylate?
The canonical SMILES for methyl spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]-6-carboxylate is COC(=O)c1cccc2c1NCC1(CCC1)CS2.
What is the InChIKey of methyl spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]-6-carboxylate?
The InChIKey is SMMYACTVUIKDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-17-13(16)10-4-2-5-11-12(10)15-8-14(9-18-11)6-3-7-14/h2,4-5,15H,3,6-9H2,1H3.
What are the key properties of methyl spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]-6-carboxylate?
methyl spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]-6-carboxylate has a molecular weight of 263.36 g/mol, XLogP of 3.16, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]-6-carboxylate is sourced from PubChem (CID 115099947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).