dimethyl 3-benzoyl-2-quinolin-2-yl-2H-[1]benzothiolo[3,2-f][1,3]oxazepine-4,5-dicarboxylate

C31H22N2O6S — CID 171383787

IUPACdimethyl 3-benzoyl-2-quinolin-2-yl-2H-[1]benzothiolo[3,2-f][1,3]oxazepine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(C(=O)c2ccccc2)C(c2ccc3ccccc3n2)Oc2sc3ccccc3c21
InChIInChI=1S/C31H22N2O6S/c1-37-29(35)25-24-20-13-7-9-15-23(20)40-31(24)39-28(22-17-16-18-10-6-8-14-21(18)32-22)33(26(25)30(36)38-2)27(34)19-11-4-3-5-12-19/h3-17,28H,1-2H3
InChIKeyINLCXGFXAHWQPJ-UHFFFAOYSA-N
MW550.59 g/mol
LogP5.74
Rot. Bonds4

About dimethyl 3-benzoyl-2-quinolin-2-yl-2H-[1]benzothiolo[3,2-f][1,3]oxazepine-4,5-dicarboxylate

dimethyl 3-benzoyl-2-quinolin-2-yl-2H-[1]benzothiolo[3,2-f][1,3]oxazepine-4,5-dicarboxylate (PubChem CID 171383787) has the molecular formula C31H22N2O6S and a molecular weight of 550.59 g/mol. Its IUPAC name is dimethyl 3-benzoyl-2-quinolin-2-yl-2H-[1]benzothiolo[3,2-f][1,3]oxazepine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-benzoyl-2-quinolin-2-yl-2H-[1]benzothiolo[3,2-f][1,3]oxazepine-4,5-dicarboxylate
PubChem CID171383787
Molecular FormulaC31H22N2O6S
Molecular Weight550.59 g/mol
Exact Mass550.12
IUPAC Namedimethyl 3-benzoyl-2-quinolin-2-yl-2H-[1]benzothiolo[3,2-f][1,3]oxazepine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(C(=O)c2ccccc2)C(c2ccc3ccccc3n2)Oc2sc3ccccc3c21
InChIInChI=1S/C31H22N2O6S/c1-37-29(35)25-24-20-13-7-9-15-23(20)40-31(24)39-28(22-17-16-18-10-6-8-14-21(18)32-22)33(26(25)30(36)38-2)27(34)19-11-4-3-5-12-19/h3-17,28H,1-2H3
InChIKeyINLCXGFXAHWQPJ-UHFFFAOYSA-N
XLogP5.74
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.59
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze dimethyl 3-benzoyl-2-quinolin-2-yl-2H-[1]benzothiolo[3,2-f][1,3]oxazepine-4,5-dicarboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-benzoyl-2-quinolin-2-yl-2H-[1]benzothiolo[3,2-f][1,3]oxazepine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-benzoyl-2-quinolin-2-yl-2H-[1]benzothiolo[3,2-f][1,3]oxazepine-4,5-dicarboxylate (CID 171383787) is dimethyl 3-benzoyl-2-quinolin-2-yl-2H-[1]benzothiolo[3,2-f][1,3]oxazepine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-benzoyl-2-quinolin-2-yl-2H-[1]benzothiolo[3,2-f][1,3]oxazepine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-benzoyl-2-quinolin-2-yl-2H-[1]benzothiolo[3,2-f][1,3]oxazepine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(C(=O)c2ccccc2)C(c2ccc3ccccc3n2)Oc2sc3ccccc3c21.
What is the InChIKey of dimethyl 3-benzoyl-2-quinolin-2-yl-2H-[1]benzothiolo[3,2-f][1,3]oxazepine-4,5-dicarboxylate?
The InChIKey is INLCXGFXAHWQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N2O6S/c1-37-29(35)25-24-20-13-7-9-15-23(20)40-31(24)39-28(22-17-16-18-10-6-8-14-21(18)32-22)33(26(25)30(36)38-2)27(34)19-11-4-3-5-12-19/h3-17,28H,1-2H3.
What are the key properties of dimethyl 3-benzoyl-2-quinolin-2-yl-2H-[1]benzothiolo[3,2-f][1,3]oxazepine-4,5-dicarboxylate?
dimethyl 3-benzoyl-2-quinolin-2-yl-2H-[1]benzothiolo[3,2-f][1,3]oxazepine-4,5-dicarboxylate has a molecular weight of 550.59 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-benzoyl-2-quinolin-2-yl-2H-[1]benzothiolo[3,2-f][1,3]oxazepine-4,5-dicarboxylate is sourced from PubChem (CID 171383787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).