methyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopentane]-7-carboxylate

C15H17NO3S — CID 115100077

IUPACmethyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopentane]-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)C1(CCCC1)CS2
InChIInChI=1S/C15H17NO3S/c1-19-13(17)10-4-5-12-11(8-10)16-14(18)15(9-20-12)6-2-3-7-15/h4-5,8H,2-3,6-7,9H2,1H3,(H,16,18)
InChIKeyHUUVHLFONLYAOD-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.08
Rot. Bonds1

About methyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopentane]-7-carboxylate

methyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopentane]-7-carboxylate (PubChem CID 115100077) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is methyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopentane]-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopentane]-7-carboxylate
PubChem CID115100077
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Namemethyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopentane]-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)C1(CCCC1)CS2
InChIInChI=1S/C15H17NO3S/c1-19-13(17)10-4-5-12-11(8-10)16-14(18)15(9-20-12)6-2-3-7-15/h4-5,8H,2-3,6-7,9H2,1H3,(H,16,18)
InChIKeyHUUVHLFONLYAOD-UHFFFAOYSA-N
XLogP3.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopentane]-7-carboxylate with MolForge

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Related Compounds

methyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-7-carboxylate
CID 115100177
methyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-8-carboxylate
CID 115100203
7-methylspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-4-one
CID 115099822
methyl 3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzothiazepine-8-carboxylate
CID 115098815
methyl 3-(oxomethylidene)-4H-1,4-benzothiazine-6-carboxylate
CID 176539202
methyl 4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopropane]-7-carboxylate
CID 115098940
methyl 3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]benzoate
CID 30754369
methyl 3-oxo-2-propyl-4H-1,4-benzothiazine-6-carboxylate
CID 23134791
methyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-8-carboxylate
CID 115098811
9-methoxyspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopentane]-4-one
CID 115099479
methyl 2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 5000331
methyl (2E)-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 46371420

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopentane]-7-carboxylate?
The IUPAC name of methyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopentane]-7-carboxylate (CID 115100077) is methyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopentane]-7-carboxylate.
What is the SMILES notation for methyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopentane]-7-carboxylate?
The canonical SMILES for methyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopentane]-7-carboxylate is COC(=O)c1ccc2c(c1)NC(=O)C1(CCCC1)CS2.
What is the InChIKey of methyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopentane]-7-carboxylate?
The InChIKey is HUUVHLFONLYAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-19-13(17)10-4-5-12-11(8-10)16-14(18)15(9-20-12)6-2-3-7-15/h4-5,8H,2-3,6-7,9H2,1H3,(H,16,18).
What are the key properties of methyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopentane]-7-carboxylate?
methyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopentane]-7-carboxylate has a molecular weight of 291.37 g/mol, XLogP of 3.08, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopentane]-7-carboxylate is sourced from PubChem (CID 115100077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).