benzyl 5-methyl-4-oxo-2-pentadecylthieno[2,3-d][1,3]oxazine-6-carboxylate

C30H41NO4S — CID 21030742

IUPACbenzyl 5-methyl-4-oxo-2-pentadecylthieno[2,3-d][1,3]oxazine-6-carboxylate
SMILESCCCCCCCCCCCCCCCc1nc2sc(C(=O)OCc3ccccc3)c(C)c2c(=O)o1
InChIInChI=1S/C30H41NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-25-31-28-26(29(32)35-25)23(2)27(36-28)30(33)34-22-24-19-16-15-17-20-24/h15-17,19-20H,3-14,18,21-22H2,1-2H3
InChIKeyHRNZQLAOLXPMIU-UHFFFAOYSA-N
MW511.73 g/mol
LogP8.55
Rot. Bonds17

About benzyl 5-methyl-4-oxo-2-pentadecylthieno[2,3-d][1,3]oxazine-6-carboxylate

benzyl 5-methyl-4-oxo-2-pentadecylthieno[2,3-d][1,3]oxazine-6-carboxylate (PubChem CID 21030742) has the molecular formula C30H41NO4S and a molecular weight of 511.73 g/mol. Its IUPAC name is benzyl 5-methyl-4-oxo-2-pentadecylthieno[2,3-d][1,3]oxazine-6-carboxylate.

Molecular Properties

Compound Namebenzyl 5-methyl-4-oxo-2-pentadecylthieno[2,3-d][1,3]oxazine-6-carboxylate
PubChem CID21030742
Molecular FormulaC30H41NO4S
Molecular Weight511.73 g/mol
Exact Mass511.28
IUPAC Namebenzyl 5-methyl-4-oxo-2-pentadecylthieno[2,3-d][1,3]oxazine-6-carboxylate
SMILESCCCCCCCCCCCCCCCc1nc2sc(C(=O)OCc3ccccc3)c(C)c2c(=O)o1
InChIInChI=1S/C30H41NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-25-31-28-26(29(32)35-25)23(2)27(36-28)30(33)34-22-24-19-16-15-17-20-24/h15-17,19-20H,3-14,18,21-22H2,1-2H3
InChIKeyHRNZQLAOLXPMIU-UHFFFAOYSA-N
XLogP8.55
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.73
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-methyl-2-(octylamino)-4-oxo-N-(4-phenylbutyl)thieno[2,3-d][1,3]oxazine-6-carboxamide
CID 21030726
2-butyl-5-methyl-6-phenylthieno[2,3-d][1,3]oxazin-4-one
CID 110172567
benzyl 5-methyl-4-oxo-2-phenyl-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28868209
octyl 5-methyl-2-(2-methylpropoxy)-4-oxothieno[2,3-d][1,3]oxazine-6-carboxylate
CID 21030804
benzyl N-[1-[6-(butylcarbamoylamino)-5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl]ethyl]carbamate
CID 67724034
benzyl 3-amino-3-(6-bromo-5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)propanoate
CID 67724107
benzyl 4-[4-[(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)methyl]benzoyl]benzoate
CID 70689279
benzyl 5-methyl-2-[(4-nitrophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28888275
5-methyl-2-octoxy-N-octyl-4-oxothieno[2,3-d][1,3]oxazine-6-carboxamide
CID 21030738
benzyl 3,5-dimethyl-4-octyl-1H-pyrrole-2-carboxylate
CID 14056635
2-(heptylamino)-5-methyl-4-oxothieno[2,3-d][1,3]oxazine-6-carboxylic acid
CID 22053913
benzyl 3-amino-3-(5-methyl-4-oxo-6-phenylthieno[2,3-d][1,3]oxazin-2-yl)propanoate
CID 67724155

Frequently Asked Questions

What is the IUPAC name of benzyl 5-methyl-4-oxo-2-pentadecylthieno[2,3-d][1,3]oxazine-6-carboxylate?
The IUPAC name of benzyl 5-methyl-4-oxo-2-pentadecylthieno[2,3-d][1,3]oxazine-6-carboxylate (CID 21030742) is benzyl 5-methyl-4-oxo-2-pentadecylthieno[2,3-d][1,3]oxazine-6-carboxylate.
What is the SMILES notation for benzyl 5-methyl-4-oxo-2-pentadecylthieno[2,3-d][1,3]oxazine-6-carboxylate?
The canonical SMILES for benzyl 5-methyl-4-oxo-2-pentadecylthieno[2,3-d][1,3]oxazine-6-carboxylate is CCCCCCCCCCCCCCCc1nc2sc(C(=O)OCc3ccccc3)c(C)c2c(=O)o1.
What is the InChIKey of benzyl 5-methyl-4-oxo-2-pentadecylthieno[2,3-d][1,3]oxazine-6-carboxylate?
The InChIKey is HRNZQLAOLXPMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-25-31-28-26(29(32)35-25)23(2)27(36-28)30(33)34-22-24-19-16-15-17-20-24/h15-17,19-20H,3-14,18,21-22H2,1-2H3.
What are the key properties of benzyl 5-methyl-4-oxo-2-pentadecylthieno[2,3-d][1,3]oxazine-6-carboxylate?
benzyl 5-methyl-4-oxo-2-pentadecylthieno[2,3-d][1,3]oxazine-6-carboxylate has a molecular weight of 511.73 g/mol, XLogP of 8.55, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-methyl-4-oxo-2-pentadecylthieno[2,3-d][1,3]oxazine-6-carboxylate is sourced from PubChem (CID 21030742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).