tert-butyl 5-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylate

C25H33NO6S — CID 69353408

IUPACtert-butyl 5-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylate
SMILESCOc1ccc(CC2c3cc(OC)c(OC)cc3SCCN2C(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C25H33NO6S/c1-25(2,3)32-24(27)26-10-11-33-23-15-22(31-7)21(30-6)14-17(23)18(26)12-16-8-9-19(28-4)20(13-16)29-5/h8-9,13-15,18H,10-12H2,1-7H3
InChIKeyAHOZIIFUPLXSLM-UHFFFAOYSA-N
MW475.61 g/mol
LogP5.35
Rot. Bonds6

About tert-butyl 5-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylate

tert-butyl 5-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylate (PubChem CID 69353408) has the molecular formula C25H33NO6S and a molecular weight of 475.61 g/mol. Its IUPAC name is tert-butyl 5-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylate
PubChem CID69353408
Molecular FormulaC25H33NO6S
Molecular Weight475.61 g/mol
Exact Mass475.20
IUPAC Nametert-butyl 5-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylate
SMILESCOc1ccc(CC2c3cc(OC)c(OC)cc3SCCN2C(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C25H33NO6S/c1-25(2,3)32-24(27)26-10-11-33-23-15-22(31-7)21(30-6)14-17(23)18(26)12-16-8-9-19(28-4)20(13-16)29-5/h8-9,13-15,18H,10-12H2,1-7H3
InChIKeyAHOZIIFUPLXSLM-UHFFFAOYSA-N
XLogP5.35
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylate?
The IUPAC name of tert-butyl 5-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylate (CID 69353408) is tert-butyl 5-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylate.
What is the SMILES notation for tert-butyl 5-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylate?
The canonical SMILES for tert-butyl 5-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylate is COc1ccc(CC2c3cc(OC)c(OC)cc3SCCN2C(=O)OC(C)(C)C)cc1OC.
What is the InChIKey of tert-butyl 5-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylate?
The InChIKey is AHOZIIFUPLXSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO6S/c1-25(2,3)32-24(27)26-10-11-33-23-15-22(31-7)21(30-6)14-17(23)18(26)12-16-8-9-19(28-4)20(13-16)29-5/h8-9,13-15,18H,10-12H2,1-7H3.
What are the key properties of tert-butyl 5-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylate?
tert-butyl 5-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylate has a molecular weight of 475.61 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylate is sourced from PubChem (CID 69353408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).