N-(9-methoxy-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl)-2-phenylacetamide

C17H16N2O5S — CID 66916375

IUPACN-(9-methoxy-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl)-2-phenylacetamide
SMILESCOC1OC(=O)C2=C1CSC1C(NC(=O)Cc3ccccc3)C(=O)N21
InChIInChI=1S/C17H16N2O5S/c1-23-17-10-8-25-15-12(14(21)19(15)13(10)16(22)24-17)18-11(20)7-9-5-3-2-4-6-9/h2-6,12,15,17H,7-8H2,1H3,(H,18,20)
InChIKeyLHVHJGHXJSCNMY-UHFFFAOYSA-N
MW360.39 g/mol
LogP0.41
Rot. Bonds4

About N-(9-methoxy-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl)-2-phenylacetamide

N-(9-methoxy-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl)-2-phenylacetamide (PubChem CID 66916375) has the molecular formula C17H16N2O5S and a molecular weight of 360.39 g/mol. Its IUPAC name is N-(9-methoxy-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl)-2-phenylacetamide.

Molecular Properties

Compound NameN-(9-methoxy-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl)-2-phenylacetamide
PubChem CID66916375
Molecular FormulaC17H16N2O5S
Molecular Weight360.39 g/mol
Exact Mass360.08
IUPAC NameN-(9-methoxy-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl)-2-phenylacetamide
SMILESCOC1OC(=O)C2=C1CSC1C(NC(=O)Cc3ccccc3)C(=O)N21
InChIInChI=1S/C17H16N2O5S/c1-23-17-10-8-25-15-12(14(21)19(15)13(10)16(22)24-17)18-11(20)7-9-5-3-2-4-6-9/h2-6,12,15,17H,7-8H2,1H3,(H,18,20)
InChIKeyLHVHJGHXJSCNMY-UHFFFAOYSA-N
XLogP0.41
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(9-methoxy-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl)-2-phenylacetamide with MolForge

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Related Compounds

methyl (6R,7R)-3-methoxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 12784164
N-[(5S)-9-methyl-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]-2-thiophen-2-ylacetamide
CID 70636157
(6R,7R)-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide
CID 6575409
(6S,7R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56621156
trimethylsilyl (6S,7R)-3-chloro-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22805891
(6S)-3-iodo-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54287524
(6R,7R)-8-oxo-3-[(2R)-oxolan-2-yl]-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70256286
(6R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67128725
(6S,7R)-3-(iodomethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56628305
benzhydryl [(6S,7R)-3-(hydroxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] carbonate
CID 70492297
(4S,6S)-4-methoxy-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57265891
benzyl (6R,7R)-3-bromo-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 100916446

Frequently Asked Questions

What is the IUPAC name of N-(9-methoxy-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl)-2-phenylacetamide?
The IUPAC name of N-(9-methoxy-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl)-2-phenylacetamide (CID 66916375) is N-(9-methoxy-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl)-2-phenylacetamide.
What is the SMILES notation for N-(9-methoxy-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl)-2-phenylacetamide?
The canonical SMILES for N-(9-methoxy-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl)-2-phenylacetamide is COC1OC(=O)C2=C1CSC1C(NC(=O)Cc3ccccc3)C(=O)N21.
What is the InChIKey of N-(9-methoxy-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl)-2-phenylacetamide?
The InChIKey is LHVHJGHXJSCNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5S/c1-23-17-10-8-25-15-12(14(21)19(15)13(10)16(22)24-17)18-11(20)7-9-5-3-2-4-6-9/h2-6,12,15,17H,7-8H2,1H3,(H,18,20).
What are the key properties of N-(9-methoxy-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl)-2-phenylacetamide?
N-(9-methoxy-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl)-2-phenylacetamide has a molecular weight of 360.39 g/mol, XLogP of 0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9-methoxy-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl)-2-phenylacetamide is sourced from PubChem (CID 66916375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).