benzyl 4-[4-[(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)methyl]benzoyl]benzoate

C29H21NO5S — CID 70689279

IUPACbenzyl 4-[4-[(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)methyl]benzoyl]benzoate
SMILESCc1csc2nc(Cc3ccc(C(=O)c4ccc(C(=O)OCc5ccccc5)cc4)cc3)oc(=O)c12
InChIInChI=1S/C29H21NO5S/c1-18-17-36-27-25(18)29(33)35-24(30-27)15-19-7-9-21(10-8-19)26(31)22-11-13-23(14-12-22)28(32)34-16-20-5-3-2-4-6-20/h2-14,17H,15-16H2,1H3
InChIKeyBMQZZWPZAYRNRZ-UHFFFAOYSA-N
MW495.56 g/mol
LogP5.74
Rot. Bonds7

About benzyl 4-[4-[(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)methyl]benzoyl]benzoate

benzyl 4-[4-[(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)methyl]benzoyl]benzoate (PubChem CID 70689279) has the molecular formula C29H21NO5S and a molecular weight of 495.56 g/mol. Its IUPAC name is benzyl 4-[4-[(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)methyl]benzoyl]benzoate.

Molecular Properties

Compound Namebenzyl 4-[4-[(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)methyl]benzoyl]benzoate
PubChem CID70689279
Molecular FormulaC29H21NO5S
Molecular Weight495.56 g/mol
Exact Mass495.11
IUPAC Namebenzyl 4-[4-[(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)methyl]benzoyl]benzoate
SMILESCc1csc2nc(Cc3ccc(C(=O)c4ccc(C(=O)OCc5ccccc5)cc4)cc3)oc(=O)c12
InChIInChI=1S/C29H21NO5S/c1-18-17-36-27-25(18)29(33)35-24(30-27)15-19-7-9-21(10-8-19)26(31)22-11-13-23(14-12-22)28(32)34-16-20-5-3-2-4-6-20/h2-14,17H,15-16H2,1H3
InChIKeyBMQZZWPZAYRNRZ-UHFFFAOYSA-N
XLogP5.74
TPSA86.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.56
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze benzyl 4-[4-[(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)methyl]benzoyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-[(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)methyl]benzoyl]benzoate?
The IUPAC name of benzyl 4-[4-[(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)methyl]benzoyl]benzoate (CID 70689279) is benzyl 4-[4-[(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)methyl]benzoyl]benzoate.
What is the SMILES notation for benzyl 4-[4-[(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)methyl]benzoyl]benzoate?
The canonical SMILES for benzyl 4-[4-[(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)methyl]benzoyl]benzoate is Cc1csc2nc(Cc3ccc(C(=O)c4ccc(C(=O)OCc5ccccc5)cc4)cc3)oc(=O)c12.
What is the InChIKey of benzyl 4-[4-[(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)methyl]benzoyl]benzoate?
The InChIKey is BMQZZWPZAYRNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21NO5S/c1-18-17-36-27-25(18)29(33)35-24(30-27)15-19-7-9-21(10-8-19)26(31)22-11-13-23(14-12-22)28(32)34-16-20-5-3-2-4-6-20/h2-14,17H,15-16H2,1H3.
What are the key properties of benzyl 4-[4-[(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)methyl]benzoyl]benzoate?
benzyl 4-[4-[(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)methyl]benzoyl]benzoate has a molecular weight of 495.56 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-[(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)methyl]benzoyl]benzoate is sourced from PubChem (CID 70689279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).