spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclopentane]-6-carboxylic acid

C14H17NO2S — CID 115100054

IUPACspiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclopentane]-6-carboxylic acid
SMILESO=C(O)c1cccc2c1NCC1(CCCC1)CS2
InChIInChI=1S/C14H17NO2S/c16-13(17)10-4-3-5-11-12(10)15-8-14(9-18-11)6-1-2-7-14/h3-5,15H,1-2,6-9H2,(H,16,17)
InChIKeyMGJCCLPSBLPSPO-UHFFFAOYSA-N
MW263.36 g/mol
LogP3.46
Rot. Bonds1

About spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclopentane]-6-carboxylic acid

spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclopentane]-6-carboxylic acid (PubChem CID 115100054) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclopentane]-6-carboxylic acid.

Molecular Properties

Compound Namespiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclopentane]-6-carboxylic acid
PubChem CID115100054
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Namespiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclopentane]-6-carboxylic acid
SMILESO=C(O)c1cccc2c1NCC1(CCCC1)CS2
InChIInChI=1S/C14H17NO2S/c16-13(17)10-4-3-5-11-12(10)15-8-14(9-18-11)6-1-2-7-14/h3-5,15H,1-2,6-9H2,(H,16,17)
InChIKeyMGJCCLPSBLPSPO-UHFFFAOYSA-N
XLogP3.46
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]-6-carboxylate
CID 115099947
6-bromospiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]
CID 115099309
6-(trifluoromethyl)spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclopentane]
CID 115099544
methyl spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclohexane]-9-carboxylate
CID 115100131
3,3-dimethyl-2,4-dihydro-1H-quinoxaline-5-carboxylic acid
CID 115095893
methyl spiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclohexane]-6-carboxylate
CID 115100140
2,2-dimethyl-1,1-dioxo-3,4-dihydro-1λ6,4-benzothiazine-5-carboxylic acid
CID 115096554
spiro[1,2-dihydroindole-3,1'-cyclobutane]-4-carboxylic acid
CID 139410820
spiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopentane]-6-ol
CID 115099509
3-oxospiro[1,4-dihydroquinoxaline-2,1'-cycloheptane]-5-carboxylic acid
CID 115544027
8-methoxyspiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclopentane]
CID 115099661
8-bromospiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]
CID 115099424

Frequently Asked Questions

What is the IUPAC name of spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclopentane]-6-carboxylic acid?
The IUPAC name of spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclopentane]-6-carboxylic acid (CID 115100054) is spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclopentane]-6-carboxylic acid.
What is the SMILES notation for spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclopentane]-6-carboxylic acid?
The canonical SMILES for spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclopentane]-6-carboxylic acid is O=C(O)c1cccc2c1NCC1(CCCC1)CS2.
What is the InChIKey of spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclopentane]-6-carboxylic acid?
The InChIKey is MGJCCLPSBLPSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c16-13(17)10-4-3-5-11-12(10)15-8-14(9-18-11)6-1-2-7-14/h3-5,15H,1-2,6-9H2,(H,16,17).
What are the key properties of spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclopentane]-6-carboxylic acid?
spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclopentane]-6-carboxylic acid has a molecular weight of 263.36 g/mol, XLogP of 3.46, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclopentane]-6-carboxylic acid is sourced from PubChem (CID 115100054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).