methyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)buta-2,3-dienoate

C16H14N2O3S — CID 11120598

IUPACmethyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)buta-2,3-dienoate
SMILESC=C=C(C(=O)OC)N1C(=O)C2N=C(Cc3ccccc3)SC21
InChIInChI=1S/C16H14N2O3S/c1-3-11(16(20)21-2)18-14(19)13-15(18)22-12(17-13)9-10-7-5-4-6-8-10/h4-8,13,15H,1,9H2,2H3
InChIKeyWQEGLGIABUTURP-UHFFFAOYSA-N
MW314.37 g/mol
LogP1.75
Rot. Bonds4

About methyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)buta-2,3-dienoate

methyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)buta-2,3-dienoate (PubChem CID 11120598) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is methyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)buta-2,3-dienoate.

Molecular Properties

Compound Namemethyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)buta-2,3-dienoate
PubChem CID11120598
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Namemethyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)buta-2,3-dienoate
SMILESC=C=C(C(=O)OC)N1C(=O)C2N=C(Cc3ccccc3)SC21
InChIInChI=1S/C16H14N2O3S/c1-3-11(16(20)21-2)18-14(19)13-15(18)22-12(17-13)9-10-7-5-4-6-8-10/h4-8,13,15H,1,9H2,2H3
InChIKeyWQEGLGIABUTURP-UHFFFAOYSA-N
XLogP1.75
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

methyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-methylbut-3-enoate
CID 13044379
(1R,5R)-3-benzyl-6-(hydroxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-7-one
CID 14071951
tert-butyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-[chloro(ethoxy)phosphoryl]oxybut-2-enoate
CID 88722433
(4-methoxyphenyl)methyl 3-hydroxy-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoate
CID 70564798
ethane;methyl (4S)-2-benzyl-5,6-dihydro-4H-1,3-thiazine-4-carboxylate
CID 142064966
methyl 2-(4-benzylphenyl)-2-oxoacetate
CID 112616475
methyl (2E)-2-(2-benzyl-4-oxo-1,3-thiazol-5-ylidene)acetate
CID 22301891
methyl 2-benzylprop-2-enoate
CID 575761
benzhydryl (2R)-2-[(1R,5S)-3-benzyl-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]-3-methylbut-3-enoate
CID 12911988
prop-1-en-2-yl 2-[7-oxo-4-(phenoxymethyl)-2,3-dithia-5,8-diazabicyclo[4.2.0]oct-4-en-8-yl]acetate
CID 88797722
methyl 5-benzyl-1,3-thiazole-4-carboxylate
CID 86069782
benzylbenzene;ethane;methane;methoxymethane;methyl acetate
CID 158415812

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)buta-2,3-dienoate?
The IUPAC name of methyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)buta-2,3-dienoate (CID 11120598) is methyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)buta-2,3-dienoate.
What is the SMILES notation for methyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)buta-2,3-dienoate?
The canonical SMILES for methyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)buta-2,3-dienoate is C=C=C(C(=O)OC)N1C(=O)C2N=C(Cc3ccccc3)SC21.
What is the InChIKey of methyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)buta-2,3-dienoate?
The InChIKey is WQEGLGIABUTURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-3-11(16(20)21-2)18-14(19)13-15(18)22-12(17-13)9-10-7-5-4-6-8-10/h4-8,13,15H,1,9H2,2H3.
What are the key properties of methyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)buta-2,3-dienoate?
methyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)buta-2,3-dienoate has a molecular weight of 314.37 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)buta-2,3-dienoate is sourced from PubChem (CID 11120598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).