9-methoxyspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopentane]-4-one

C14H17NO2S — CID 115099479

IUPAC9-methoxyspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopentane]-4-one
SMILESCOc1cccc2c1SCC1(CCCC1)C(=O)N2
InChIInChI=1S/C14H17NO2S/c1-17-11-6-4-5-10-12(11)18-9-14(13(16)15-10)7-2-3-8-14/h4-6H,2-3,7-9H2,1H3,(H,15,16)
InChIKeyZLKCZFQNITXJKK-UHFFFAOYSA-N
MW263.36 g/mol
LogP3.30
Rot. Bonds1

About 9-methoxyspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopentane]-4-one

9-methoxyspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopentane]-4-one (PubChem CID 115099479) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is 9-methoxyspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopentane]-4-one.

Molecular Properties

Compound Name9-methoxyspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopentane]-4-one
PubChem CID115099479
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Name9-methoxyspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopentane]-4-one
SMILESCOc1cccc2c1SCC1(CCCC1)C(=O)N2
InChIInChI=1S/C14H17NO2S/c1-17-11-6-4-5-10-12(11)18-9-14(13(16)15-10)7-2-3-8-14/h4-6H,2-3,7-9H2,1H3,(H,15,16)
InChIKeyZLKCZFQNITXJKK-UHFFFAOYSA-N
XLogP3.30
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

8-methoxyspiro[4H-1,4-benzothiazine-2,1'-cyclobutane]-3-one
CID 115097235
6-methoxyspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-2-one
CID 115099069
8-methoxyspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopropane]-4-one
CID 115099183
8-methoxyspiro[4H-1,4-benzoxazine-2,1'-cyclopentane]-3-one
CID 115097570
spiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopropane]-4-one
CID 115099051
7-methylspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-4-one
CID 115099822
methyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopentane]-7-carboxylate
CID 115100077
5-methoxy-4-propan-2-ylspiro[1H-quinoxaline-3,1'-cyclobutane]-2-one
CID 115097285
8-methoxyspiro[4H-1,4-benzoxazine-2,1'-cyclobutane]-3-one
CID 115097204
4-ethyl-5-methoxyspiro[1H-quinoxaline-3,1'-cyclohexane]-2-one
CID 115097958
8-(trifluoromethyl)spiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-4-one
CID 115099873
7-methoxyspiro[3H-1-benzothiophene-2,1'-cyclohexane]
CID 90137329

Frequently Asked Questions

What is the IUPAC name of 9-methoxyspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopentane]-4-one?
The IUPAC name of 9-methoxyspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopentane]-4-one (CID 115099479) is 9-methoxyspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopentane]-4-one.
What is the SMILES notation for 9-methoxyspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopentane]-4-one?
The canonical SMILES for 9-methoxyspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopentane]-4-one is COc1cccc2c1SCC1(CCCC1)C(=O)N2.
What is the InChIKey of 9-methoxyspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopentane]-4-one?
The InChIKey is ZLKCZFQNITXJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-17-11-6-4-5-10-12(11)18-9-14(13(16)15-10)7-2-3-8-14/h4-6H,2-3,7-9H2,1H3,(H,15,16).
What are the key properties of 9-methoxyspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopentane]-4-one?
9-methoxyspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopentane]-4-one has a molecular weight of 263.36 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxyspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopentane]-4-one is sourced from PubChem (CID 115099479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).