methyl 2-[[5-methyl-4-oxo-2-[2-(phenylmethoxycarbonylamino)ethyl]thieno[3,2-e][1,3]oxazin-6-yl]carbamoylamino]benzoate

C26H24N4O7S — CID 67723081

IUPACmethyl 2-[[5-methyl-4-oxo-2-[2-(phenylmethoxycarbonylamino)ethyl]thieno[3,2-e][1,3]oxazin-6-yl]carbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Nc1sc2oc(CCNC(=O)OCc3ccccc3)nc(=O)c2c1C
InChIInChI=1S/C26H24N4O7S/c1-15-20-21(31)29-19(12-13-27-26(34)36-14-16-8-4-3-5-9-16)37-24(20)38-22(15)30-25(33)28-18-11-7-6-10-17(18)23(32)35-2/h3-11H,12-14H2,1-2H3,(H,27,34)(H2,28,30,33)
InChIKeyQOHFAUKNJPLBJT-UHFFFAOYSA-N
MW536.57 g/mol
LogP4.46
Rot. Bonds8

About methyl 2-[[5-methyl-4-oxo-2-[2-(phenylmethoxycarbonylamino)ethyl]thieno[3,2-e][1,3]oxazin-6-yl]carbamoylamino]benzoate

methyl 2-[[5-methyl-4-oxo-2-[2-(phenylmethoxycarbonylamino)ethyl]thieno[3,2-e][1,3]oxazin-6-yl]carbamoylamino]benzoate (PubChem CID 67723081) has the molecular formula C26H24N4O7S and a molecular weight of 536.57 g/mol. Its IUPAC name is methyl 2-[[5-methyl-4-oxo-2-[2-(phenylmethoxycarbonylamino)ethyl]thieno[3,2-e][1,3]oxazin-6-yl]carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5-methyl-4-oxo-2-[2-(phenylmethoxycarbonylamino)ethyl]thieno[3,2-e][1,3]oxazin-6-yl]carbamoylamino]benzoate
PubChem CID67723081
Molecular FormulaC26H24N4O7S
Molecular Weight536.57 g/mol
Exact Mass536.14
IUPAC Namemethyl 2-[[5-methyl-4-oxo-2-[2-(phenylmethoxycarbonylamino)ethyl]thieno[3,2-e][1,3]oxazin-6-yl]carbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Nc1sc2oc(CCNC(=O)OCc3ccccc3)nc(=O)c2c1C
InChIInChI=1S/C26H24N4O7S/c1-15-20-21(31)29-19(12-13-27-26(34)36-14-16-8-4-3-5-9-16)37-24(20)38-22(15)30-25(33)28-18-11-7-6-10-17(18)23(32)35-2/h3-11H,12-14H2,1-2H3,(H,27,34)(H2,28,30,33)
InChIKeyQOHFAUKNJPLBJT-UHFFFAOYSA-N
XLogP4.46
TPSA148.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.57
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[5-methyl-4-oxo-2-[2-(phenylmethoxycarbonylamino)ethyl]thieno[3,2-e][1,3]oxazin-6-yl]carbamoylamino]benzoate with MolForge

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Related Compounds

benzyl N-[2-(5-methyl-4-oxothieno[3,2-e][1,3]oxazin-2-yl)ethyl]carbamate
CID 67723070
methyl 2-(2-phenylethylcarbamoylamino)benzoate
CID 3813760
methyl 2-[2-(4-methylphenyl)ethylcarbamoylamino]benzoate
CID 108891044
methyl 2-[(4-phenylphenyl)methoxycarbonylamino]benzoate
CID 69296077
ethyl 2-methyl-5-[2-(phenylmethoxycarbonylamino)ethyl]-1,3-oxazole-4-carboxylate
CID 146591456
benzyl N-[1-[6-(butylcarbamoylamino)-5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl]ethyl]carbamate
CID 67724034
4-[2-[(2-methoxycarbonylphenyl)carbamoylamino]ethyl]benzoic acid
CID 170554504
(4-methoxyphenyl)methyl N-(2-phenylethyl)carbamate
CID 59492005
methyl 3-[2-(phenylmethoxycarbonylamino)ethyl]benzoate
CID 175662966
benzyl N-[2-(4-ethylphenyl)ethyl]carbamate
CID 90974027
benzyl N-[2-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]carbamate
CID 110322483
methyl 5-[[4-(3-methoxyazetidin-1-yl)cyclohexyl]amino]-4-methyl-2-[2-(phenylmethoxycarbonylamino)ethyl]thiophene-3-carboxylate
CID 126624067

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-methyl-4-oxo-2-[2-(phenylmethoxycarbonylamino)ethyl]thieno[3,2-e][1,3]oxazin-6-yl]carbamoylamino]benzoate?
The IUPAC name of methyl 2-[[5-methyl-4-oxo-2-[2-(phenylmethoxycarbonylamino)ethyl]thieno[3,2-e][1,3]oxazin-6-yl]carbamoylamino]benzoate (CID 67723081) is methyl 2-[[5-methyl-4-oxo-2-[2-(phenylmethoxycarbonylamino)ethyl]thieno[3,2-e][1,3]oxazin-6-yl]carbamoylamino]benzoate.
What is the SMILES notation for methyl 2-[[5-methyl-4-oxo-2-[2-(phenylmethoxycarbonylamino)ethyl]thieno[3,2-e][1,3]oxazin-6-yl]carbamoylamino]benzoate?
The canonical SMILES for methyl 2-[[5-methyl-4-oxo-2-[2-(phenylmethoxycarbonylamino)ethyl]thieno[3,2-e][1,3]oxazin-6-yl]carbamoylamino]benzoate is COC(=O)c1ccccc1NC(=O)Nc1sc2oc(CCNC(=O)OCc3ccccc3)nc(=O)c2c1C.
What is the InChIKey of methyl 2-[[5-methyl-4-oxo-2-[2-(phenylmethoxycarbonylamino)ethyl]thieno[3,2-e][1,3]oxazin-6-yl]carbamoylamino]benzoate?
The InChIKey is QOHFAUKNJPLBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O7S/c1-15-20-21(31)29-19(12-13-27-26(34)36-14-16-8-4-3-5-9-16)37-24(20)38-22(15)30-25(33)28-18-11-7-6-10-17(18)23(32)35-2/h3-11H,12-14H2,1-2H3,(H,27,34)(H2,28,30,33).
What are the key properties of methyl 2-[[5-methyl-4-oxo-2-[2-(phenylmethoxycarbonylamino)ethyl]thieno[3,2-e][1,3]oxazin-6-yl]carbamoylamino]benzoate?
methyl 2-[[5-methyl-4-oxo-2-[2-(phenylmethoxycarbonylamino)ethyl]thieno[3,2-e][1,3]oxazin-6-yl]carbamoylamino]benzoate has a molecular weight of 536.57 g/mol, XLogP of 4.46, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-methyl-4-oxo-2-[2-(phenylmethoxycarbonylamino)ethyl]thieno[3,2-e][1,3]oxazin-6-yl]carbamoylamino]benzoate is sourced from PubChem (CID 67723081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).