[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazolin-6-yl]methanol

C25H23N3O2S — CID 71255792

IUPAC[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazolin-6-yl]methanol
SMILESOCc1ccc2nc(N3CCSc4ccccc4C3)nc(OCc3ccccc3)c2c1
InChIInChI=1S/C25H23N3O2S/c29-16-19-10-11-22-21(14-19)24(30-17-18-6-2-1-3-7-18)27-25(26-22)28-12-13-31-23-9-5-4-8-20(23)15-28/h1-11,14,29H,12-13,15-17H2
InChIKeyBEMVXRPXKMNRED-UHFFFAOYSA-N
MW429.55 g/mol
LogP4.81
Rot. Bonds5

About [2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazolin-6-yl]methanol

[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazolin-6-yl]methanol (PubChem CID 71255792) has the molecular formula C25H23N3O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is [2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazolin-6-yl]methanol.

Molecular Properties

Compound Name[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazolin-6-yl]methanol
PubChem CID71255792
Molecular FormulaC25H23N3O2S
Molecular Weight429.55 g/mol
Exact Mass429.15
IUPAC Name[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazolin-6-yl]methanol
SMILESOCc1ccc2nc(N3CCSc4ccccc4C3)nc(OCc3ccccc3)c2c1
InChIInChI=1S/C25H23N3O2S/c29-16-19-10-11-22-21(14-19)24(30-17-18-6-2-1-3-7-18)27-25(26-22)28-12-13-31-23-9-5-4-8-20(23)15-28/h1-11,14,29H,12-13,15-17H2
InChIKeyBEMVXRPXKMNRED-UHFFFAOYSA-N
XLogP4.81
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazolin-6-yl]methanol?
The IUPAC name of [2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazolin-6-yl]methanol (CID 71255792) is [2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazolin-6-yl]methanol.
What is the SMILES notation for [2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazolin-6-yl]methanol?
The canonical SMILES for [2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazolin-6-yl]methanol is OCc1ccc2nc(N3CCSc4ccccc4C3)nc(OCc3ccccc3)c2c1.
What is the InChIKey of [2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazolin-6-yl]methanol?
The InChIKey is BEMVXRPXKMNRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2S/c29-16-19-10-11-22-21(14-19)24(30-17-18-6-2-1-3-7-18)27-25(26-22)28-12-13-31-23-9-5-4-8-20(23)15-28/h1-11,14,29H,12-13,15-17H2.
What are the key properties of [2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazolin-6-yl]methanol?
[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazolin-6-yl]methanol has a molecular weight of 429.55 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazolin-6-yl]methanol is sourced from PubChem (CID 71255792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).