methyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-8-carboxylate

C16H19NO3S — CID 115100203

IUPACmethyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)SCC1(CCCCC1)C(=O)N2
InChIInChI=1S/C16H19NO3S/c1-20-14(18)11-5-6-12-13(9-11)21-10-16(15(19)17-12)7-3-2-4-8-16/h5-6,9H,2-4,7-8,10H2,1H3,(H,17,19)
InChIKeyLJAMMDGCSOKPQY-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.47
Rot. Bonds1

About methyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-8-carboxylate

methyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-8-carboxylate (PubChem CID 115100203) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is methyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-8-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-8-carboxylate
PubChem CID115100203
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Namemethyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)SCC1(CCCCC1)C(=O)N2
InChIInChI=1S/C16H19NO3S/c1-20-14(18)11-5-6-12-13(9-11)21-10-16(15(19)17-12)7-3-2-4-8-16/h5-6,9H,2-4,7-8,10H2,1H3,(H,17,19)
InChIKeyLJAMMDGCSOKPQY-UHFFFAOYSA-N
XLogP3.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-8-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'-cyclopentane]-7-carboxylate
CID 115100077
methyl 3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzothiazepine-8-carboxylate
CID 115098815
methyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-8-carboxylate
CID 115098811
8-(trifluoromethyl)spiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-4-one
CID 115099873
7-methylspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-4-one
CID 115099822
methyl 2'-oxospiro[1,3-dioxane-2,3'-1H-indole]-5'-carboxylate
CID 68658424
methyl 4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopropane]-7-carboxylate
CID 115098940
methyl 2-methyl-3,4-dihydro-2H-1,4-benzothiazine-7-carboxylate
CID 115096761
9-methoxyspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopentane]-4-one
CID 115099479
dimethyl 2,2'-dioxo-3,3'-spirobi[1,4-dihydroquinoline]-6',7-dicarboxylate
CID 122207365
spiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopropane]-4-one
CID 115099051

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-8-carboxylate?
The IUPAC name of methyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-8-carboxylate (CID 115100203) is methyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-8-carboxylate.
What is the SMILES notation for methyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-8-carboxylate?
The canonical SMILES for methyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-8-carboxylate is COC(=O)c1ccc2c(c1)SCC1(CCCCC1)C(=O)N2.
What is the InChIKey of methyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-8-carboxylate?
The InChIKey is LJAMMDGCSOKPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-20-14(18)11-5-6-12-13(9-11)21-10-16(15(19)17-12)7-3-2-4-8-16/h5-6,9H,2-4,7-8,10H2,1H3,(H,17,19).
What are the key properties of methyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-8-carboxylate?
methyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-8-carboxylate has a molecular weight of 305.40 g/mol, XLogP of 3.47, 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'-cyclohexane]-8-carboxylate is sourced from PubChem (CID 115100203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).