[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazolin-6-yl]methanol

C25H25N3O4S — CID 71255299

IUPAC[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazolin-6-yl]methanol
SMILESOCc1ccc2nc(N3CCS(O)(O)c4ccccc4C3)nc(OCc3ccccc3)c2c1
InChIInChI=1S/C25H25N3O4S/c29-16-19-10-11-22-21(14-19)24(32-17-18-6-2-1-3-7-18)27-25(26-22)28-12-13-33(30,31)23-9-5-4-8-20(23)15-28/h1-11,14,29-31H,12-13,15-17H2
InChIKeyOPTRFRMYSUDGCM-UHFFFAOYSA-N
MW463.56 g/mol
LogP4.83
Rot. Bonds5

About [2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazolin-6-yl]methanol

[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazolin-6-yl]methanol (PubChem CID 71255299) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is [2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazolin-6-yl]methanol.

Molecular Properties

Compound Name[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazolin-6-yl]methanol
PubChem CID71255299
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC Name[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazolin-6-yl]methanol
SMILESOCc1ccc2nc(N3CCS(O)(O)c4ccccc4C3)nc(OCc3ccccc3)c2c1
InChIInChI=1S/C25H25N3O4S/c29-16-19-10-11-22-21(14-19)24(32-17-18-6-2-1-3-7-18)27-25(26-22)28-12-13-33(30,31)23-9-5-4-8-20(23)15-28/h1-11,14,29-31H,12-13,15-17H2
InChIKeyOPTRFRMYSUDGCM-UHFFFAOYSA-N
XLogP4.83
TPSA98.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazolin-6-yl]methanol?
The IUPAC name of [2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazolin-6-yl]methanol (CID 71255299) is [2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazolin-6-yl]methanol.
What is the SMILES notation for [2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazolin-6-yl]methanol?
The canonical SMILES for [2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazolin-6-yl]methanol is OCc1ccc2nc(N3CCS(O)(O)c4ccccc4C3)nc(OCc3ccccc3)c2c1.
What is the InChIKey of [2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazolin-6-yl]methanol?
The InChIKey is OPTRFRMYSUDGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S/c29-16-19-10-11-22-21(14-19)24(32-17-18-6-2-1-3-7-18)27-25(26-22)28-12-13-33(30,31)23-9-5-4-8-20(23)15-28/h1-11,14,29-31H,12-13,15-17H2.
What are the key properties of [2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazolin-6-yl]methanol?
[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazolin-6-yl]methanol has a molecular weight of 463.56 g/mol, XLogP of 4.83, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazolin-6-yl]methanol is sourced from PubChem (CID 71255299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).