methyl 2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazoline-6-carboxylate

C26H25N3O5S — CID 71255487

IUPACmethyl 2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazoline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(N3CCS(O)(O)c4ccccc4C3)nc(OCc3ccccc3)c2c1
InChIInChI=1S/C26H25N3O5S/c1-33-25(30)19-11-12-22-21(15-19)24(34-17-18-7-3-2-4-8-18)28-26(27-22)29-13-14-35(31,32)23-10-6-5-9-20(23)16-29/h2-12,15,31-32H,13-14,16-17H2,1H3
InChIKeyFISRBJRADASLPM-UHFFFAOYSA-N
MW491.57 g/mol
LogP5.13
Rot. Bonds5

About methyl 2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazoline-6-carboxylate

methyl 2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazoline-6-carboxylate (PubChem CID 71255487) has the molecular formula C26H25N3O5S and a molecular weight of 491.57 g/mol. Its IUPAC name is methyl 2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazoline-6-carboxylate
PubChem CID71255487
Molecular FormulaC26H25N3O5S
Molecular Weight491.57 g/mol
Exact Mass491.15
IUPAC Namemethyl 2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazoline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(N3CCS(O)(O)c4ccccc4C3)nc(OCc3ccccc3)c2c1
InChIInChI=1S/C26H25N3O5S/c1-33-25(30)19-11-12-22-21(15-19)24(34-17-18-7-3-2-4-8-18)28-26(27-22)29-13-14-35(31,32)23-10-6-5-9-20(23)16-29/h2-12,15,31-32H,13-14,16-17H2,1H3
InChIKeyFISRBJRADASLPM-UHFFFAOYSA-N
XLogP5.13
TPSA105.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.57
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazoline-6-carboxylate?
The IUPAC name of methyl 2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazoline-6-carboxylate (CID 71255487) is methyl 2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazoline-6-carboxylate.
What is the SMILES notation for methyl 2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazoline-6-carboxylate?
The canonical SMILES for methyl 2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazoline-6-carboxylate is COC(=O)c1ccc2nc(N3CCS(O)(O)c4ccccc4C3)nc(OCc3ccccc3)c2c1.
What is the InChIKey of methyl 2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazoline-6-carboxylate?
The InChIKey is FISRBJRADASLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5S/c1-33-25(30)19-11-12-22-21(15-19)24(34-17-18-7-3-2-4-8-18)28-26(27-22)29-13-14-35(31,32)23-10-6-5-9-20(23)16-29/h2-12,15,31-32H,13-14,16-17H2,1H3.
What are the key properties of methyl 2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazoline-6-carboxylate?
methyl 2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazoline-6-carboxylate has a molecular weight of 491.57 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazoline-6-carboxylate is sourced from PubChem (CID 71255487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).