4-[4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-2-naphthalen-1-yl-2,3-dihydro-1,5-benzothiazepine

C31H23ClN2OS — CID 141453148

IUPAC4-[4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-2-naphthalen-1-yl-2,3-dihydro-1,5-benzothiazepine
SMILESClc1ccc(COc2ccc(C3=Nc4ccccc4SC(c4cccc5ccccc45)C3)cc2)cn1
InChIInChI=1S/C31H23ClN2OS/c32-31-17-12-21(19-33-31)20-35-24-15-13-23(14-16-24)28-18-30(36-29-11-4-3-10-27(29)34-28)26-9-5-7-22-6-1-2-8-25(22)26/h1-17,19,30H,18,20H2
InChIKeySTHPYZHZQNOCTM-UHFFFAOYSA-N
MW507.06 g/mol
LogP8.83
Rot. Bonds5

About 4-[4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-2-naphthalen-1-yl-2,3-dihydro-1,5-benzothiazepine

4-[4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-2-naphthalen-1-yl-2,3-dihydro-1,5-benzothiazepine (PubChem CID 141453148) has the molecular formula C31H23ClN2OS and a molecular weight of 507.06 g/mol. Its IUPAC name is 4-[4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-2-naphthalen-1-yl-2,3-dihydro-1,5-benzothiazepine.

Molecular Properties

Compound Name4-[4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-2-naphthalen-1-yl-2,3-dihydro-1,5-benzothiazepine
PubChem CID141453148
Molecular FormulaC31H23ClN2OS
Molecular Weight507.06 g/mol
Exact Mass506.12
IUPAC Name4-[4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-2-naphthalen-1-yl-2,3-dihydro-1,5-benzothiazepine
SMILESClc1ccc(COc2ccc(C3=Nc4ccccc4SC(c4cccc5ccccc45)C3)cc2)cn1
InChIInChI=1S/C31H23ClN2OS/c32-31-17-12-21(19-33-31)20-35-24-15-13-23(14-16-24)28-18-30(36-29-11-4-3-10-27(29)34-28)26-9-5-7-22-6-1-2-8-25(22)26/h1-17,19,30H,18,20H2
InChIKeySTHPYZHZQNOCTM-UHFFFAOYSA-N
XLogP8.83
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.06
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-2-naphthalen-1-yl-2,3-dihydro-1,5-benzothiazepine?
The IUPAC name of 4-[4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-2-naphthalen-1-yl-2,3-dihydro-1,5-benzothiazepine (CID 141453148) is 4-[4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-2-naphthalen-1-yl-2,3-dihydro-1,5-benzothiazepine.
What is the SMILES notation for 4-[4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-2-naphthalen-1-yl-2,3-dihydro-1,5-benzothiazepine?
The canonical SMILES for 4-[4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-2-naphthalen-1-yl-2,3-dihydro-1,5-benzothiazepine is Clc1ccc(COc2ccc(C3=Nc4ccccc4SC(c4cccc5ccccc45)C3)cc2)cn1.
What is the InChIKey of 4-[4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-2-naphthalen-1-yl-2,3-dihydro-1,5-benzothiazepine?
The InChIKey is STHPYZHZQNOCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23ClN2OS/c32-31-17-12-21(19-33-31)20-35-24-15-13-23(14-16-24)28-18-30(36-29-11-4-3-10-27(29)34-28)26-9-5-7-22-6-1-2-8-25(22)26/h1-17,19,30H,18,20H2.
What are the key properties of 4-[4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-2-naphthalen-1-yl-2,3-dihydro-1,5-benzothiazepine?
4-[4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-2-naphthalen-1-yl-2,3-dihydro-1,5-benzothiazepine has a molecular weight of 507.06 g/mol, XLogP of 8.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-2-naphthalen-1-yl-2,3-dihydro-1,5-benzothiazepine is sourced from PubChem (CID 141453148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).