8-methoxyspiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclopentane]

C14H19NOS — CID 115099661

IUPAC8-methoxyspiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclopentane]
SMILESCOc1ccc2c(c1)SCC1(CCCC1)CN2
InChIInChI=1S/C14H19NOS/c1-16-11-4-5-12-13(8-11)17-10-14(9-15-12)6-2-3-7-14/h4-5,8,15H,2-3,6-7,9-10H2,1H3
InChIKeyJOKCDUZHPFXHBY-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.77
Rot. Bonds1

About 8-methoxyspiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclopentane]

8-methoxyspiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclopentane] (PubChem CID 115099661) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is 8-methoxyspiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclopentane].

Molecular Properties

Compound Name8-methoxyspiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclopentane]
PubChem CID115099661
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC Name8-methoxyspiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclopentane]
SMILESCOc1ccc2c(c1)SCC1(CCCC1)CN2
InChIInChI=1S/C14H19NOS/c1-16-11-4-5-12-13(8-11)17-10-14(9-15-12)6-2-3-7-14/h4-5,8,15H,2-3,6-7,9-10H2,1H3
InChIKeyJOKCDUZHPFXHBY-UHFFFAOYSA-N
XLogP3.77
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 8-methoxyspiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclopentane] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-methoxyspiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclohexane]
CID 115099862
8-bromospiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]
CID 115099424
8-methoxyspiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclohexane] 1,1-dioxide
CID 115099872
7-methoxyspiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclohexane] 1,1-dioxide
CID 115099820
6-methoxyspiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclohexane]
CID 115099780
8-methoxyspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopropane]-4-one
CID 115099183
7-methoxy-3,4-dihydro-1,4-benzothiazin-2-one
CID 115095138
spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]-7-amine
CID 115099971
7-methoxy-2,2-dimethyl-3,4-dihydro-1λ6,4-benzothiazine 1,1-dioxide
CID 84630049
methyl spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclohexane]-9-carboxylate
CID 115100131
7-chlorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopentane]
CID 115434699
4',4'-difluoro-5-methoxyspiro[1,2-dihydroindole-3,1'-cyclohexane]
CID 106701810

Frequently Asked Questions

What is the IUPAC name of 8-methoxyspiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclopentane]?
The IUPAC name of 8-methoxyspiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclopentane] (CID 115099661) is 8-methoxyspiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclopentane].
What is the SMILES notation for 8-methoxyspiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclopentane]?
The canonical SMILES for 8-methoxyspiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclopentane] is COc1ccc2c(c1)SCC1(CCCC1)CN2.
What is the InChIKey of 8-methoxyspiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclopentane]?
The InChIKey is JOKCDUZHPFXHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c1-16-11-4-5-12-13(8-11)17-10-14(9-15-12)6-2-3-7-14/h4-5,8,15H,2-3,6-7,9-10H2,1H3.
What are the key properties of 8-methoxyspiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclopentane]?
8-methoxyspiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclopentane] has a molecular weight of 249.38 g/mol, XLogP of 3.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxyspiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclopentane] is sourced from PubChem (CID 115099661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).