2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazoline-6-carbaldehyde

C25H21N3O2S — CID 86691435

IUPAC2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazoline-6-carbaldehyde
SMILESO=Cc1ccc2nc(N3CCSc4ccccc4C3)nc(OCc3ccccc3)c2c1
InChIInChI=1S/C25H21N3O2S/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/h1-11,14,16H,12-13,15,17H2
InChIKeyJBORFRFCQBWOEG-UHFFFAOYSA-N
MW427.53 g/mol
LogP5.13
Rot. Bonds5

About 2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazoline-6-carbaldehyde

2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazoline-6-carbaldehyde (PubChem CID 86691435) has the molecular formula C25H21N3O2S and a molecular weight of 427.53 g/mol. Its IUPAC name is 2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazoline-6-carbaldehyde.

Molecular Properties

Compound Name2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazoline-6-carbaldehyde
PubChem CID86691435
Molecular FormulaC25H21N3O2S
Molecular Weight427.53 g/mol
Exact Mass427.14
IUPAC Name2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazoline-6-carbaldehyde
SMILESO=Cc1ccc2nc(N3CCSc4ccccc4C3)nc(OCc3ccccc3)c2c1
InChIInChI=1S/C25H21N3O2S/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/h1-11,14,16H,12-13,15,17H2
InChIKeyJBORFRFCQBWOEG-UHFFFAOYSA-N
XLogP5.13
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.53
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazoline-6-carbaldehyde?
The IUPAC name of 2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazoline-6-carbaldehyde (CID 86691435) is 2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazoline-6-carbaldehyde.
What is the SMILES notation for 2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazoline-6-carbaldehyde?
The canonical SMILES for 2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazoline-6-carbaldehyde is O=Cc1ccc2nc(N3CCSc4ccccc4C3)nc(OCc3ccccc3)c2c1.
What is the InChIKey of 2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazoline-6-carbaldehyde?
The InChIKey is JBORFRFCQBWOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O2S/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/h1-11,14,16H,12-13,15,17H2.
What are the key properties of 2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazoline-6-carbaldehyde?
2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazoline-6-carbaldehyde has a molecular weight of 427.53 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 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-phenylmethoxyquinazoline-6-carbaldehyde is sourced from PubChem (CID 86691435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).