(5R)-2-[3-(dimethylamino)propoxy]-5,6-dihydrobenzo[b][1]benzothiepin-5-ol

C19H23NO2S — CID 124852362

IUPAC(5R)-2-[3-(dimethylamino)propoxy]-5,6-dihydrobenzo[b][1]benzothiepin-5-ol
SMILESCN(C)CCCOc1ccc2c(c1)Sc1ccccc1C[C@H]2O
InChIInChI=1S/C19H23NO2S/c1-20(2)10-5-11-22-15-8-9-16-17(21)12-14-6-3-4-7-18(14)23-19(16)13-15/h3-4,6-9,13,17,21H,5,10-12H2,1-2H3/t17-/m1/s1
InChIKeyUQYFXIWGFHTVMG-QGZVFWFLSA-N
MW329.47 g/mol
LogP3.76
Rot. Bonds5

About (5R)-2-[3-(dimethylamino)propoxy]-5,6-dihydrobenzo[b][1]benzothiepin-5-ol

(5R)-2-[3-(dimethylamino)propoxy]-5,6-dihydrobenzo[b][1]benzothiepin-5-ol (PubChem CID 124852362) has the molecular formula C19H23NO2S and a molecular weight of 329.47 g/mol. Its IUPAC name is (5R)-2-[3-(dimethylamino)propoxy]-5,6-dihydrobenzo[b][1]benzothiepin-5-ol.

Molecular Properties

Compound Name(5R)-2-[3-(dimethylamino)propoxy]-5,6-dihydrobenzo[b][1]benzothiepin-5-ol
PubChem CID124852362
Molecular FormulaC19H23NO2S
Molecular Weight329.47 g/mol
Exact Mass329.14
IUPAC Name(5R)-2-[3-(dimethylamino)propoxy]-5,6-dihydrobenzo[b][1]benzothiepin-5-ol
SMILESCN(C)CCCOc1ccc2c(c1)Sc1ccccc1C[C@H]2O
InChIInChI=1S/C19H23NO2S/c1-20(2)10-5-11-22-15-8-9-16-17(21)12-14-6-3-4-7-18(14)23-19(16)13-15/h3-4,6-9,13,17,21H,5,10-12H2,1-2H3/t17-/m1/s1
InChIKeyUQYFXIWGFHTVMG-QGZVFWFLSA-N
XLogP3.76
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]-N,N-dimethylethanamine
CID 21198
3-(3-butoxyphenoxy)-N,N-dimethylpropan-1-amine
CID 2993413
N,N-dimethyl-3-(3-phenylphenoxy)propan-1-amine
CID 21281267
(6S)-2-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-ol
CID 59925080
6-[3-(dimethylamino)propoxy]-N-methyl-2,3-dihydro-1-benzofuran-3-amine
CID 114524835
2-[3-[[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]iminomethyl]phenoxy]-N,N-dimethylethanamine
CID 3070668
3-(3-methoxyphenoxy)-N,N-dimethylpropan-1-amine;oxalic acid
CID 2935713
N,N-dimethyl-4-naphthalen-2-yloxybutan-1-amine
CID 59083731
1-[3-(dimethylamino)propoxy]-6H-benzo[b][1]benzothiepin-5-one;hydrochloride
CID 3079507
5-hydroxy-5,6-dihydrobenzo[b][1]benzothiepine-3-carbonitrile
CID 154099953
N,N-dimethyl-2-(10-methylphenothiazin-2-yl)oxyethanamine
CID 15129039
3-(3-tert-butylphenoxy)-N,N-dimethylpropan-1-amine
CID 2994010

Frequently Asked Questions

What is the IUPAC name of (5R)-2-[3-(dimethylamino)propoxy]-5,6-dihydrobenzo[b][1]benzothiepin-5-ol?
The IUPAC name of (5R)-2-[3-(dimethylamino)propoxy]-5,6-dihydrobenzo[b][1]benzothiepin-5-ol (CID 124852362) is (5R)-2-[3-(dimethylamino)propoxy]-5,6-dihydrobenzo[b][1]benzothiepin-5-ol.
What is the SMILES notation for (5R)-2-[3-(dimethylamino)propoxy]-5,6-dihydrobenzo[b][1]benzothiepin-5-ol?
The canonical SMILES for (5R)-2-[3-(dimethylamino)propoxy]-5,6-dihydrobenzo[b][1]benzothiepin-5-ol is CN(C)CCCOc1ccc2c(c1)Sc1ccccc1C[C@H]2O.
What is the InChIKey of (5R)-2-[3-(dimethylamino)propoxy]-5,6-dihydrobenzo[b][1]benzothiepin-5-ol?
The InChIKey is UQYFXIWGFHTVMG-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H23NO2S/c1-20(2)10-5-11-22-15-8-9-16-17(21)12-14-6-3-4-7-18(14)23-19(16)13-15/h3-4,6-9,13,17,21H,5,10-12H2,1-2H3/t17-/m1/s1.
What are the key properties of (5R)-2-[3-(dimethylamino)propoxy]-5,6-dihydrobenzo[b][1]benzothiepin-5-ol?
(5R)-2-[3-(dimethylamino)propoxy]-5,6-dihydrobenzo[b][1]benzothiepin-5-ol has a molecular weight of 329.47 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-[3-(dimethylamino)propoxy]-5,6-dihydrobenzo[b][1]benzothiepin-5-ol is sourced from PubChem (CID 124852362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).