(4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-(4-hydroxyphenyl)-4,5-dihydro-2H-1,2-benzothiazepin-4-ol

C25H36N2O2S — CID 57302870

IUPAC(4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-(4-hydroxyphenyl)-4,5-dihydro-2H-1,2-benzothiazepin-4-ol
SMILESCCCCC1(CCCC)NSc2ccc(N(C)C)cc2[C@@H](c2ccc(O)cc2)[C@H]1O
InChIInChI=1S/C25H36N2O2S/c1-5-7-15-25(16-8-6-2)24(29)23(18-9-12-20(28)13-10-18)21-17-19(27(3)4)11-14-22(21)30-26-25/h9-14,17,23-24,26,28-29H,5-8,15-16H2,1-4H3/t23-,24-/m1/s1
InChIKeyFGZUWGIMJJJFEB-DNQXCXABSA-N
MW428.64 g/mol
LogP5.68
Rot. Bonds8

About (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-(4-hydroxyphenyl)-4,5-dihydro-2H-1,2-benzothiazepin-4-ol

(4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-(4-hydroxyphenyl)-4,5-dihydro-2H-1,2-benzothiazepin-4-ol (PubChem CID 57302870) has the molecular formula C25H36N2O2S and a molecular weight of 428.64 g/mol. Its IUPAC name is (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-(4-hydroxyphenyl)-4,5-dihydro-2H-1,2-benzothiazepin-4-ol.

Molecular Properties

Compound Name(4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-(4-hydroxyphenyl)-4,5-dihydro-2H-1,2-benzothiazepin-4-ol
PubChem CID57302870
Molecular FormulaC25H36N2O2S
Molecular Weight428.64 g/mol
Exact Mass428.25
IUPAC Name(4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-(4-hydroxyphenyl)-4,5-dihydro-2H-1,2-benzothiazepin-4-ol
SMILESCCCCC1(CCCC)NSc2ccc(N(C)C)cc2[C@@H](c2ccc(O)cc2)[C@H]1O
InChIInChI=1S/C25H36N2O2S/c1-5-7-15-25(16-8-6-2)24(29)23(18-9-12-20(28)13-10-18)21-17-19(27(3)4)11-14-22(21)30-26-25/h9-14,17,23-24,26,28-29H,5-8,15-16H2,1-4H3/t23-,24-/m1/s1
InChIKeyFGZUWGIMJJJFEB-DNQXCXABSA-N
XLogP5.68
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.64
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-(4-hydroxyphenyl)-4,5-dihydro-2H-1,2-benzothiazepin-4-ol?
The IUPAC name of (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-(4-hydroxyphenyl)-4,5-dihydro-2H-1,2-benzothiazepin-4-ol (CID 57302870) is (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-(4-hydroxyphenyl)-4,5-dihydro-2H-1,2-benzothiazepin-4-ol.
What is the SMILES notation for (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-(4-hydroxyphenyl)-4,5-dihydro-2H-1,2-benzothiazepin-4-ol?
The canonical SMILES for (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-(4-hydroxyphenyl)-4,5-dihydro-2H-1,2-benzothiazepin-4-ol is CCCCC1(CCCC)NSc2ccc(N(C)C)cc2[C@@H](c2ccc(O)cc2)[C@H]1O.
What is the InChIKey of (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-(4-hydroxyphenyl)-4,5-dihydro-2H-1,2-benzothiazepin-4-ol?
The InChIKey is FGZUWGIMJJJFEB-DNQXCXABSA-N. The full InChI is InChI=1S/C25H36N2O2S/c1-5-7-15-25(16-8-6-2)24(29)23(18-9-12-20(28)13-10-18)21-17-19(27(3)4)11-14-22(21)30-26-25/h9-14,17,23-24,26,28-29H,5-8,15-16H2,1-4H3/t23-,24-/m1/s1.
What are the key properties of (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-(4-hydroxyphenyl)-4,5-dihydro-2H-1,2-benzothiazepin-4-ol?
(4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-(4-hydroxyphenyl)-4,5-dihydro-2H-1,2-benzothiazepin-4-ol has a molecular weight of 428.64 g/mol, XLogP of 5.68, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-(4-hydroxyphenyl)-4,5-dihydro-2H-1,2-benzothiazepin-4-ol is sourced from PubChem (CID 57302870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).