2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazoline-6-carboxylic acid

C25H21N3O5S — CID 86691434

IUPAC2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazoline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)nc(OCc3ccccc3)c2c1
InChIInChI=1S/C25H21N3O5S/c29-24(30)18-10-11-21-20(14-18)23(33-16-17-6-2-1-3-7-17)27-25(26-21)28-12-13-34(31,32)22-9-5-4-8-19(22)15-28/h1-11,14H,12-13,15-16H2,(H,29,30)
InChIKeyOTIBJMLBOLBDIK-UHFFFAOYSA-N
MW475.53 g/mol
LogP3.70
Rot. Bonds5

About 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazoline-6-carboxylic acid

2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazoline-6-carboxylic acid (PubChem CID 86691434) has the molecular formula C25H21N3O5S and a molecular weight of 475.53 g/mol. Its IUPAC name is 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazoline-6-carboxylic acid.

Molecular Properties

Compound Name2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazoline-6-carboxylic acid
PubChem CID86691434
Molecular FormulaC25H21N3O5S
Molecular Weight475.53 g/mol
Exact Mass475.12
IUPAC Name2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazoline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)nc(OCc3ccccc3)c2c1
InChIInChI=1S/C25H21N3O5S/c29-24(30)18-10-11-21-20(14-18)23(33-16-17-6-2-1-3-7-17)27-25(26-21)28-12-13-34(31,32)22-9-5-4-8-19(22)15-28/h1-11,14H,12-13,15-16H2,(H,29,30)
InChIKeyOTIBJMLBOLBDIK-UHFFFAOYSA-N
XLogP3.70
TPSA109.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 53.70
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-phenylmethoxyquinazoline-6-carboxylic acid?
The IUPAC name of 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazoline-6-carboxylic acid (CID 86691434) is 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazoline-6-carboxylic acid.
What is the SMILES notation for 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazoline-6-carboxylic acid?
The canonical SMILES for 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazoline-6-carboxylic acid is O=C(O)c1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)nc(OCc3ccccc3)c2c1.
What is the InChIKey of 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazoline-6-carboxylic acid?
The InChIKey is OTIBJMLBOLBDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5S/c29-24(30)18-10-11-21-20(14-18)23(33-16-17-6-2-1-3-7-17)27-25(26-21)28-12-13-34(31,32)22-9-5-4-8-19(22)15-28/h1-11,14H,12-13,15-16H2,(H,29,30).
What are the key properties of 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazoline-6-carboxylic acid?
2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazoline-6-carboxylic acid has a molecular weight of 475.53 g/mol, XLogP of 3.70, 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-phenylmethoxyquinazoline-6-carboxylic acid is sourced from PubChem (CID 86691434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).