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

C26H36N2O3S — CID 142006850

IUPAC(4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-(3-nitrophenyl)-4,5-dihydro-2H-1-benzothiepin-4-ol
SMILESCCCCC1(CCCC)CSc2ccc(N(C)C)cc2[C@@H](c2cccc([N+](=O)[O-])c2)[C@H]1O
InChIInChI=1S/C26H36N2O3S/c1-5-7-14-26(15-8-6-2)18-32-23-13-12-20(27(3)4)17-22(23)24(25(26)29)19-10-9-11-21(16-19)28(30)31/h9-13,16-17,24-25,29H,5-8,14-15,18H2,1-4H3/t24-,25-/m1/s1
InChIKeySPRSJLYUUKVURS-JWQCQUIFSA-N
MW456.65 g/mol
LogP6.63
Rot. Bonds9

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

(4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-(3-nitrophenyl)-4,5-dihydro-2H-1-benzothiepin-4-ol (PubChem CID 142006850) has the molecular formula C26H36N2O3S and a molecular weight of 456.65 g/mol. Its IUPAC name is (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-(3-nitrophenyl)-4,5-dihydro-2H-1-benzothiepin-4-ol.

Molecular Properties

Compound Name(4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-(3-nitrophenyl)-4,5-dihydro-2H-1-benzothiepin-4-ol
PubChem CID142006850
Molecular FormulaC26H36N2O3S
Molecular Weight456.65 g/mol
Exact Mass456.24
IUPAC Name(4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-(3-nitrophenyl)-4,5-dihydro-2H-1-benzothiepin-4-ol
SMILESCCCCC1(CCCC)CSc2ccc(N(C)C)cc2[C@@H](c2cccc([N+](=O)[O-])c2)[C@H]1O
InChIInChI=1S/C26H36N2O3S/c1-5-7-14-26(15-8-6-2)18-32-23-13-12-20(27(3)4)17-22(23)24(25(26)29)19-10-9-11-21(16-19)28(30)31/h9-13,16-17,24-25,29H,5-8,14-15,18H2,1-4H3/t24-,25-/m1/s1
InChIKeySPRSJLYUUKVURS-JWQCQUIFSA-N
XLogP6.63
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.65
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-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-(3-nitrophenyl)-4,5-dihydro-2H-1-benzothiepin-4-ol?
The IUPAC name of (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-(3-nitrophenyl)-4,5-dihydro-2H-1-benzothiepin-4-ol (CID 142006850) is (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-(3-nitrophenyl)-4,5-dihydro-2H-1-benzothiepin-4-ol.
What is the SMILES notation for (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-(3-nitrophenyl)-4,5-dihydro-2H-1-benzothiepin-4-ol?
The canonical SMILES for (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-(3-nitrophenyl)-4,5-dihydro-2H-1-benzothiepin-4-ol is CCCCC1(CCCC)CSc2ccc(N(C)C)cc2[C@@H](c2cccc([N+](=O)[O-])c2)[C@H]1O.
What is the InChIKey of (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-(3-nitrophenyl)-4,5-dihydro-2H-1-benzothiepin-4-ol?
The InChIKey is SPRSJLYUUKVURS-JWQCQUIFSA-N. The full InChI is InChI=1S/C26H36N2O3S/c1-5-7-14-26(15-8-6-2)18-32-23-13-12-20(27(3)4)17-22(23)24(25(26)29)19-10-9-11-21(16-19)28(30)31/h9-13,16-17,24-25,29H,5-8,14-15,18H2,1-4H3/t24-,25-/m1/s1.
What are the key properties of (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-(3-nitrophenyl)-4,5-dihydro-2H-1-benzothiepin-4-ol?
(4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-(3-nitrophenyl)-4,5-dihydro-2H-1-benzothiepin-4-ol has a molecular weight of 456.65 g/mol, XLogP of 6.63, 9 rotatable bonds, 1 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-(3-nitrophenyl)-4,5-dihydro-2H-1-benzothiepin-4-ol is sourced from PubChem (CID 142006850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).