3-[2-[4-(dimethylamino)phenyl]-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol

C23H22N2OS — CID 44587525

IUPAC3-[2-[4-(dimethylamino)phenyl]-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
SMILESCN(C)c1ccc(C2CC(c3cccc(O)c3)=Nc3ccccc3S2)cc1
InChIInChI=1S/C23H22N2OS/c1-25(2)18-12-10-16(11-13-18)23-15-21(17-6-5-7-19(26)14-17)24-20-8-3-4-9-22(20)27-23/h3-14,23,26H,15H2,1-2H3
InChIKeyBHIYBBZCRKSVSF-UHFFFAOYSA-N
MW374.51 g/mol
LogP5.82
Rot. Bonds3

About 3-[2-[4-(dimethylamino)phenyl]-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol

3-[2-[4-(dimethylamino)phenyl]-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol (PubChem CID 44587525) has the molecular formula C23H22N2OS and a molecular weight of 374.51 g/mol. Its IUPAC name is 3-[2-[4-(dimethylamino)phenyl]-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol.

Molecular Properties

Compound Name3-[2-[4-(dimethylamino)phenyl]-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
PubChem CID44587525
Molecular FormulaC23H22N2OS
Molecular Weight374.51 g/mol
Exact Mass374.15
IUPAC Name3-[2-[4-(dimethylamino)phenyl]-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
SMILESCN(C)c1ccc(C2CC(c3cccc(O)c3)=Nc3ccccc3S2)cc1
InChIInChI=1S/C23H22N2OS/c1-25(2)18-12-10-16(11-13-18)23-15-21(17-6-5-7-19(26)14-17)24-20-8-3-4-9-22(20)27-23/h3-14,23,26H,15H2,1-2H3
InChIKeyBHIYBBZCRKSVSF-UHFFFAOYSA-N
XLogP5.82
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.51
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(dimethylamino)phenyl]-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol?
The IUPAC name of 3-[2-[4-(dimethylamino)phenyl]-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol (CID 44587525) is 3-[2-[4-(dimethylamino)phenyl]-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol.
What is the SMILES notation for 3-[2-[4-(dimethylamino)phenyl]-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol?
The canonical SMILES for 3-[2-[4-(dimethylamino)phenyl]-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol is CN(C)c1ccc(C2CC(c3cccc(O)c3)=Nc3ccccc3S2)cc1.
What is the InChIKey of 3-[2-[4-(dimethylamino)phenyl]-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol?
The InChIKey is BHIYBBZCRKSVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2OS/c1-25(2)18-12-10-16(11-13-18)23-15-21(17-6-5-7-19(26)14-17)24-20-8-3-4-9-22(20)27-23/h3-14,23,26H,15H2,1-2H3.
What are the key properties of 3-[2-[4-(dimethylamino)phenyl]-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol?
3-[2-[4-(dimethylamino)phenyl]-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol has a molecular weight of 374.51 g/mol, XLogP of 5.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(dimethylamino)phenyl]-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol is sourced from PubChem (CID 44587525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).