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

C17H18N2O3S — CID 13044379

IUPACmethyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-methylbut-3-enoate
SMILESC=C(C)C(C(=O)OC)N1C(=O)C2N=C(Cc3ccccc3)SC21
InChIInChI=1S/C17H18N2O3S/c1-10(2)14(17(21)22-3)19-15(20)13-16(19)23-12(18-13)9-11-7-5-4-6-8-11/h4-8,13-14,16H,1,9H2,2-3H3
InChIKeyVCSPJEKMCIRMOH-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.03
Rot. Bonds5

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

methyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-methylbut-3-enoate (PubChem CID 13044379) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 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)-3-methylbut-3-enoate.

Molecular Properties

Compound Namemethyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-methylbut-3-enoate
PubChem CID13044379
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Namemethyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-methylbut-3-enoate
SMILESC=C(C)C(C(=O)OC)N1C(=O)C2N=C(Cc3ccccc3)SC21
InChIInChI=1S/C17H18N2O3S/c1-10(2)14(17(21)22-3)19-15(20)13-16(19)23-12(18-13)9-11-7-5-4-6-8-11/h4-8,13-14,16H,1,9H2,2-3H3
InChIKeyVCSPJEKMCIRMOH-UHFFFAOYSA-N
XLogP2.03
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-methylbut-3-enoate with MolForge

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Related Compounds

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
(1R,5R)-3-benzyl-6-(hydroxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-7-one
CID 14071951
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
methyl (2R)-2-[(2S,3S)-2-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-1-yl]-3-methylbut-3-enoate
CID 13430183
3-(chloromethyl)-2-[7-oxo-3-(1-phenylethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid
CID 70506077
2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-(iodomethyl)-2-[(4-nitrophenyl)methyl]but-3-enoic acid
CID 150100000
methyl (2R)-2-[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxysulfanyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
CID 134927906
(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
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
methyl 2-[(3R,4R)-3-acetyl-2-oxo-4-prop-1-en-2-ylazetidin-1-yl]-3-phenylpropanoate
CID 15358912
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
[3-amino-1-(3-methyl-1-oxo-1-phenylmethoxybut-3-en-2-yl)-4-oxoazetidin-2-yl]sulfanyl-chloromercury
CID 70520874

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)-3-methylbut-3-enoate?
The IUPAC name of 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) is methyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-methylbut-3-enoate.
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)-3-methylbut-3-enoate?
The canonical SMILES for methyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-methylbut-3-enoate is C=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)-3-methylbut-3-enoate?
The InChIKey is VCSPJEKMCIRMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-10(2)14(17(21)22-3)19-15(20)13-16(19)23-12(18-13)9-11-7-5-4-6-8-11/h4-8,13-14,16H,1,9H2,2-3H3.
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)-3-methylbut-3-enoate?
methyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-methylbut-3-enoate has a molecular weight of 330.41 g/mol, XLogP of 2.03, 5 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)-3-methylbut-3-enoate is sourced from PubChem (CID 13044379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).