methyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-8-carboxylate

C11H11NO3S — CID 115098811

IUPACmethyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)SCCC(=O)N2
InChIInChI=1S/C11H11NO3S/c1-15-11(14)7-2-3-8-9(6-7)16-5-4-10(13)12-8/h2-3,6H,4-5H2,1H3,(H,12,13)
InChIKeyYBDHBDDUEBYMNG-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.91
Rot. Bonds1

About methyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-8-carboxylate

methyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-8-carboxylate (PubChem CID 115098811) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is methyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-8-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-8-carboxylate
PubChem CID115098811
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC Namemethyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)SCCC(=O)N2
InChIInChI=1S/C11H11NO3S/c1-15-11(14)7-2-3-8-9(6-7)16-5-4-10(13)12-8/h2-3,6H,4-5H2,1H3,(H,12,13)
InChIKeyYBDHBDDUEBYMNG-UHFFFAOYSA-N
XLogP1.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

methyl 3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]benzoate
CID 30754369
methyl 3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzothiazepine-8-carboxylate
CID 115098815
methyl 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
CID 9451992
methyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-8-carboxylate
CID 115100203
[2-oxo-2-(propan-2-ylamino)ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848262
methyl 3,4-dihydro-2H-thiochromene-7-carboxylate
CID 130045362
[2-(butylamino)-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848279
2-(4-methoxyphenyl)ethyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848552
[2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 8563138
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 8563145
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 8563195
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848134

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-8-carboxylate?
The IUPAC name of methyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-8-carboxylate (CID 115098811) is methyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-8-carboxylate.
What is the SMILES notation for methyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-8-carboxylate?
The canonical SMILES for methyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-8-carboxylate is COC(=O)c1ccc2c(c1)SCCC(=O)N2.
What is the InChIKey of methyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-8-carboxylate?
The InChIKey is YBDHBDDUEBYMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3S/c1-15-11(14)7-2-3-8-9(6-7)16-5-4-10(13)12-8/h2-3,6H,4-5H2,1H3,(H,12,13).
What are the key properties of methyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-8-carboxylate?
methyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-8-carboxylate has a molecular weight of 237.28 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-8-carboxylate is sourced from PubChem (CID 115098811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).