methyl spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclohexane]-9-carboxylate

C16H21NO2S — CID 115100131

IUPACmethyl spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclohexane]-9-carboxylate
SMILESCOC(=O)c1cccc2c1SCC1(CCCCC1)CN2
InChIInChI=1S/C16H21NO2S/c1-19-15(18)12-6-5-7-13-14(12)20-11-16(10-17-13)8-3-2-4-9-16/h5-7,17H,2-4,8-11H2,1H3
InChIKeyZWBJELACZFHBEI-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.94
Rot. Bonds1

About methyl spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclohexane]-9-carboxylate

methyl spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclohexane]-9-carboxylate (PubChem CID 115100131) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is methyl spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclohexane]-9-carboxylate.

Molecular Properties

Compound Namemethyl spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclohexane]-9-carboxylate
PubChem CID115100131
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Namemethyl spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclohexane]-9-carboxylate
SMILESCOC(=O)c1cccc2c1SCC1(CCCCC1)CN2
InChIInChI=1S/C16H21NO2S/c1-19-15(18)12-6-5-7-13-14(12)20-11-16(10-17-13)8-3-2-4-9-16/h5-7,17H,2-4,8-11H2,1H3
InChIKeyZWBJELACZFHBEI-UHFFFAOYSA-N
XLogP3.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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'-cyclobutane]-6-carboxylate
CID 115099947
spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclopentane]-6-carboxylic acid
CID 115100054
methyl 4-oxospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopentane]-6-carboxylate
CID 115100058
8-methoxyspiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclopentane]
CID 115099661
6-methoxyspiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclohexane]
CID 115099780
methyl 3,3-dimethyl-4-oxo-2,5-dihydro-1H-1,5-benzodiazepine-6-carboxylate
CID 115098711
methyl spiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclopentane]-7-carboxylate
CID 115100069
methyl 3-oxo-2,4-dihydro-1H-quinoxaline-5-carboxylate
CID 115095927
6-methoxyspiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclohexane]
CID 113393267
methyl 4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopentane]-9-carboxylate
CID 115100013
2-[1-[(3-methoxycarbonyl-2-pyridinyl)amino]cyclopentyl]acetic acid
CID 64700190

Frequently Asked Questions

What is the IUPAC name of methyl spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclohexane]-9-carboxylate?
The IUPAC name of methyl spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclohexane]-9-carboxylate (CID 115100131) is methyl spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclohexane]-9-carboxylate.
What is the SMILES notation for methyl spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclohexane]-9-carboxylate?
The canonical SMILES for methyl spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclohexane]-9-carboxylate is COC(=O)c1cccc2c1SCC1(CCCCC1)CN2.
What is the InChIKey of methyl spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclohexane]-9-carboxylate?
The InChIKey is ZWBJELACZFHBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-19-15(18)12-6-5-7-13-14(12)20-11-16(10-17-13)8-3-2-4-9-16/h5-7,17H,2-4,8-11H2,1H3.
What are the key properties of methyl spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclohexane]-9-carboxylate?
methyl spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclohexane]-9-carboxylate has a molecular weight of 291.42 g/mol, XLogP of 3.94, 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'-cyclohexane]-9-carboxylate is sourced from PubChem (CID 115100131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).