[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazolin-6-yl]methanol

C25H23N3O4S — CID 71255298

IUPAC[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazolin-6-yl]methanol
SMILESO=S1(=O)CCN(c2nc(OCc3ccccc3)c3cc(CO)ccc3n2)Cc2ccccc21
InChIInChI=1S/C25H23N3O4S/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/h1-11,14,29H,12-13,15-17H2
InChIKeyJPUCOMQLOAQDAJ-UHFFFAOYSA-N
MW461.54 g/mol
LogP3.49
Rot. Bonds5

About [2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazolin-6-yl]methanol

[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazolin-6-yl]methanol (PubChem CID 71255298) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is [2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazolin-6-yl]methanol.

Molecular Properties

Compound Name[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazolin-6-yl]methanol
PubChem CID71255298
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC Name[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazolin-6-yl]methanol
SMILESO=S1(=O)CCN(c2nc(OCc3ccccc3)c3cc(CO)ccc3n2)Cc2ccccc21
InChIInChI=1S/C25H23N3O4S/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/h1-11,14,29H,12-13,15-17H2
InChIKeyJPUCOMQLOAQDAJ-UHFFFAOYSA-N
XLogP3.49
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazolin-6-yl]methanol?
The IUPAC name of [2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazolin-6-yl]methanol (CID 71255298) is [2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazolin-6-yl]methanol.
What is the SMILES notation for [2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazolin-6-yl]methanol?
The canonical SMILES for [2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazolin-6-yl]methanol is O=S1(=O)CCN(c2nc(OCc3ccccc3)c3cc(CO)ccc3n2)Cc2ccccc21.
What is the InChIKey of [2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazolin-6-yl]methanol?
The InChIKey is JPUCOMQLOAQDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S/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/h1-11,14,29H,12-13,15-17H2.
What are the key properties of [2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazolin-6-yl]methanol?
[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazolin-6-yl]methanol has a molecular weight of 461.54 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazolin-6-yl]methanol is sourced from PubChem (CID 71255298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).