tert-butyl 7-hydroxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylate;ethane

C18H31NO3S — CID 143416855

IUPACtert-butyl 7-hydroxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylate;ethane
SMILESCC.CC.CC(C)(C)OC(=O)N1CCSc2ccc(O)cc2C1
InChIInChI=1S/C14H19NO3S.2C2H6/c1-14(2,3)18-13(17)15-6-7-19-12-5-4-11(16)8-10(12)9-15;2*1-2/h4-5,8,16H,6-7,9H2,1-3H3;2*1-2H3
InChIKeyZVUSGJNBJILLRC-UHFFFAOYSA-N
MW341.52 g/mol
LogP5.29
Rot. Bonds

About tert-butyl 7-hydroxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylate;ethane

tert-butyl 7-hydroxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylate;ethane (PubChem CID 143416855) has the molecular formula C18H31NO3S and a molecular weight of 341.52 g/mol. Its IUPAC name is tert-butyl 7-hydroxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 7-hydroxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylate;ethane
PubChem CID143416855
Molecular FormulaC18H31NO3S
Molecular Weight341.52 g/mol
Exact Mass341.20
IUPAC Nametert-butyl 7-hydroxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylate;ethane
SMILESCC.CC.CC(C)(C)OC(=O)N1CCSc2ccc(O)cc2C1
InChIInChI=1S/C14H19NO3S.2C2H6/c1-14(2,3)18-13(17)15-6-7-19-12-5-4-11(16)8-10(12)9-15;2*1-2/h4-5,8,16H,6-7,9H2,1-3H3;2*1-2H3
InChIKeyZVUSGJNBJILLRC-UHFFFAOYSA-N
XLogP5.29
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.52
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 8-chloro-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylate
CID 155662856
1-(7-hydroxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propane-1,2-dione
CID 58344323
4-O-tert-butyl 8-O-methyl 3,5-dihydro-2H-1,4-benzothiazepine-4,8-dicarboxylate
CID 170334114
tert-butyl 8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 59403455
tert-butyl 6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3,4-tetrahydroisoquinolin-6-ol;hydrobromide
CID 161430493
tert-butyl 4-(2,5-dihydroxyphenyl)piperazine-1-carboxylate
CID 121260807
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 6-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 121207045
tert-butyl 6-amino-2,3-dihydro-1,4-benzothiazine-4-carboxylate
CID 61038495
tert-butyl 7-(difluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166172529
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylic acid
CID 67108071
tert-butyl 7-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67006732

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-hydroxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylate;ethane?
The IUPAC name of tert-butyl 7-hydroxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylate;ethane (CID 143416855) is tert-butyl 7-hydroxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylate;ethane.
What is the SMILES notation for tert-butyl 7-hydroxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylate;ethane?
The canonical SMILES for tert-butyl 7-hydroxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylate;ethane is CC.CC.CC(C)(C)OC(=O)N1CCSc2ccc(O)cc2C1.
What is the InChIKey of tert-butyl 7-hydroxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylate;ethane?
The InChIKey is ZVUSGJNBJILLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S.2C2H6/c1-14(2,3)18-13(17)15-6-7-19-12-5-4-11(16)8-10(12)9-15;2*1-2/h4-5,8,16H,6-7,9H2,1-3H3;2*1-2H3.
What are the key properties of tert-butyl 7-hydroxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylate;ethane?
tert-butyl 7-hydroxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylate;ethane has a molecular weight of 341.52 g/mol, XLogP of 5.29, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-hydroxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylate;ethane is sourced from PubChem (CID 143416855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).