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

C26H23N3O3S — CID 71254490

IUPACmethyl 2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazoline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(N3CCSc4ccccc4C3)nc(OCc3ccccc3)c2c1
InChIInChI=1S/C26H23N3O3S/c1-31-25(30)19-11-12-22-21(15-19)24(32-17-18-7-3-2-4-8-18)28-26(27-22)29-13-14-33-23-10-6-5-9-20(23)16-29/h2-12,15H,13-14,16-17H2,1H3
InChIKeyDCBWMWSSMUNRIL-UHFFFAOYSA-N
MW457.56 g/mol
LogP5.11
Rot. Bonds5

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

methyl 2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazoline-6-carboxylate (PubChem CID 71254490) has the molecular formula C26H23N3O3S and a molecular weight of 457.56 g/mol. Its IUPAC name is methyl 2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazoline-6-carboxylate
PubChem CID71254490
Molecular FormulaC26H23N3O3S
Molecular Weight457.56 g/mol
Exact Mass457.15
IUPAC Namemethyl 2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazoline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(N3CCSc4ccccc4C3)nc(OCc3ccccc3)c2c1
InChIInChI=1S/C26H23N3O3S/c1-31-25(30)19-11-12-22-21(15-19)24(32-17-18-7-3-2-4-8-18)28-26(27-22)29-13-14-33-23-10-6-5-9-20(23)16-29/h2-12,15H,13-14,16-17H2,1H3
InChIKeyDCBWMWSSMUNRIL-UHFFFAOYSA-N
XLogP5.11
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.56
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazoline-6-carboxylate?
The IUPAC name of methyl 2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazoline-6-carboxylate (CID 71254490) is methyl 2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazoline-6-carboxylate.
What is the SMILES notation for methyl 2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazoline-6-carboxylate?
The canonical SMILES for methyl 2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazoline-6-carboxylate is COC(=O)c1ccc2nc(N3CCSc4ccccc4C3)nc(OCc3ccccc3)c2c1.
What is the InChIKey of methyl 2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazoline-6-carboxylate?
The InChIKey is DCBWMWSSMUNRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3S/c1-31-25(30)19-11-12-22-21(15-19)24(32-17-18-7-3-2-4-8-18)28-26(27-22)29-13-14-33-23-10-6-5-9-20(23)16-29/h2-12,15H,13-14,16-17H2,1H3.
What are the key properties of methyl 2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazoline-6-carboxylate?
methyl 2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazoline-6-carboxylate has a molecular weight of 457.56 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazoline-6-carboxylate is sourced from PubChem (CID 71254490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).