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

C16H19NO3S — CID 115100177

IUPACmethyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)C1(CCCCC1)CS2
InChIInChI=1S/C16H19NO3S/c1-20-14(18)11-5-6-13-12(9-11)17-15(19)16(10-21-13)7-3-2-4-8-16/h5-6,9H,2-4,7-8,10H2,1H3,(H,17,19)
InChIKeyOBOXUSQFMWHMOF-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.47
Rot. Bonds1

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

methyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-7-carboxylate (PubChem CID 115100177) 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]-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-7-carboxylate
PubChem CID115100177
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Namemethyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)C1(CCCCC1)CS2
InChIInChI=1S/C16H19NO3S/c1-20-14(18)11-5-6-13-12(9-11)17-15(19)16(10-21-13)7-3-2-4-8-16/h5-6,9H,2-4,7-8,10H2,1H3,(H,17,19)
InChIKeyOBOXUSQFMWHMOF-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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-7-carboxylate?
The IUPAC name of methyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-7-carboxylate (CID 115100177) is methyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-7-carboxylate.
What is the SMILES notation for methyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-7-carboxylate?
The canonical SMILES for methyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-7-carboxylate is COC(=O)c1ccc2c(c1)NC(=O)C1(CCCCC1)CS2.
What is the InChIKey of methyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-7-carboxylate?
The InChIKey is OBOXUSQFMWHMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-20-14(18)11-5-6-13-12(9-11)17-15(19)16(10-21-13)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]-7-carboxylate?
methyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-7-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]-7-carboxylate is sourced from PubChem (CID 115100177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).