4-O-tert-butyl 8-O-methyl 3,5-dihydro-2H-1,4-benzothiazepine-4,8-dicarboxylate

C16H21NO4S — CID 170334114

IUPAC4-O-tert-butyl 8-O-methyl 3,5-dihydro-2H-1,4-benzothiazepine-4,8-dicarboxylate
SMILESCOC(=O)c1ccc2c(c1)SCCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H21NO4S/c1-16(2,3)21-15(19)17-7-8-22-13-9-11(14(18)20-4)5-6-12(13)10-17/h5-6,9H,7-8,10H2,1-4H3
InChIKeyWBAHUIVJQCDIAO-UHFFFAOYSA-N
MW323.41 g/mol
LogP3.32
Rot. Bonds1

About 4-O-tert-butyl 8-O-methyl 3,5-dihydro-2H-1,4-benzothiazepine-4,8-dicarboxylate

4-O-tert-butyl 8-O-methyl 3,5-dihydro-2H-1,4-benzothiazepine-4,8-dicarboxylate (PubChem CID 170334114) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is 4-O-tert-butyl 8-O-methyl 3,5-dihydro-2H-1,4-benzothiazepine-4,8-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 8-O-methyl 3,5-dihydro-2H-1,4-benzothiazepine-4,8-dicarboxylate
PubChem CID170334114
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name4-O-tert-butyl 8-O-methyl 3,5-dihydro-2H-1,4-benzothiazepine-4,8-dicarboxylate
SMILESCOC(=O)c1ccc2c(c1)SCCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H21NO4S/c1-16(2,3)21-15(19)17-7-8-22-13-9-11(14(18)20-4)5-6-12(13)10-17/h5-6,9H,7-8,10H2,1-4H3
InChIKeyWBAHUIVJQCDIAO-UHFFFAOYSA-N
XLogP3.32
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 8-chloro-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylate
CID 155662856
tert-butyl 7-hydroxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylate;ethane
CID 143416855
methyl 3,4-dihydro-2H-thiochromene-7-carboxylate
CID 130045362
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylic acid
CID 67108071
2-O-tert-butyl 5-O,6-O-dimethyl 1,3-dihydroisoindole-2,5,6-tricarboxylate
CID 154730420
tert-butyl 4-(4-methoxycarbonyl-2-methylphenyl)piperazine-1-carboxylate
CID 67048475
tert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate;2-O-tert-butyl 7-O-methyl 4,4-dimethyl-1,3-dihydroisoquinoline-2,7-dicarboxylate
CID 163980694
tert-butyl 7-(methylcarbamoyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 131866233
tert-butyl 4-(2-fluoro-5-methoxycarbonylphenyl)piperazine-1-carboxylate
CID 164879195
tert-butyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 84569944
2-O-tert-butyl 7-O-methyl 5-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate
CID 170083787

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 8-O-methyl 3,5-dihydro-2H-1,4-benzothiazepine-4,8-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 8-O-methyl 3,5-dihydro-2H-1,4-benzothiazepine-4,8-dicarboxylate (CID 170334114) is 4-O-tert-butyl 8-O-methyl 3,5-dihydro-2H-1,4-benzothiazepine-4,8-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 8-O-methyl 3,5-dihydro-2H-1,4-benzothiazepine-4,8-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 8-O-methyl 3,5-dihydro-2H-1,4-benzothiazepine-4,8-dicarboxylate is COC(=O)c1ccc2c(c1)SCCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 4-O-tert-butyl 8-O-methyl 3,5-dihydro-2H-1,4-benzothiazepine-4,8-dicarboxylate?
The InChIKey is WBAHUIVJQCDIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-16(2,3)21-15(19)17-7-8-22-13-9-11(14(18)20-4)5-6-12(13)10-17/h5-6,9H,7-8,10H2,1-4H3.
What are the key properties of 4-O-tert-butyl 8-O-methyl 3,5-dihydro-2H-1,4-benzothiazepine-4,8-dicarboxylate?
4-O-tert-butyl 8-O-methyl 3,5-dihydro-2H-1,4-benzothiazepine-4,8-dicarboxylate has a molecular weight of 323.41 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 8-O-methyl 3,5-dihydro-2H-1,4-benzothiazepine-4,8-dicarboxylate is sourced from PubChem (CID 170334114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).