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

C15H14N2O4S2 — CID 70636157

IUPACN-[(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
SMILESCC1OC(=O)C2=C1CS[C@H]1C(NC(=O)Cc3cccs3)C(=O)N21
InChIInChI=1S/C15H14N2O4S2/c1-7-9-6-23-14-11(13(19)17(14)12(9)15(20)21-7)16-10(18)5-8-3-2-4-22-8/h2-4,7,11,14H,5-6H2,1H3,(H,16,18)/t7?,11?,14-/m0/s1
InChIKeyRGLARRDZGUEEKG-YYUZOUMRSA-N
MW350.42 g/mol
LogP0.89
Rot. Bonds3

About 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

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 (PubChem CID 70636157) has the molecular formula C15H14N2O4S2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID70636157
Molecular FormulaC15H14N2O4S2
Molecular Weight350.42 g/mol
Exact Mass350.04
IUPAC NameN-[(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
SMILESCC1OC(=O)C2=C1CS[C@H]1C(NC(=O)Cc3cccs3)C(=O)N21
InChIInChI=1S/C15H14N2O4S2/c1-7-9-6-23-14-11(13(19)17(14)12(9)15(20)21-7)16-10(18)5-8-3-2-4-22-8/h2-4,7,11,14H,5-6H2,1H3,(H,16,18)/t7?,11?,14-/m0/s1
InChIKeyRGLARRDZGUEEKG-YYUZOUMRSA-N
XLogP0.89
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

(6R)-3-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70511700
N-[(5S)-4-methoxy-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 70635820
(6R,7R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylic acid
CID 22873249
(6R)-3-bromo-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70503553
(6S)-3-bromo-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54084476
(6S)-3-fluoro-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54380892
(6R)-3-acetamido-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154414223
(6S,7R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22825567
(6S)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22793888
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
(6R)-3-(fluoromethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70533516
tert-butyl (6R)-3-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70606550

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1OC(=O)C2=C1CS[C@H]1C(NC(=O)Cc3cccs3)C(=O)N21.
What is the InChIKey of 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?
The InChIKey is RGLARRDZGUEEKG-YYUZOUMRSA-N. The full InChI is InChI=1S/C15H14N2O4S2/c1-7-9-6-23-14-11(13(19)17(14)12(9)15(20)21-7)16-10(18)5-8-3-2-4-22-8/h2-4,7,11,14H,5-6H2,1H3,(H,16,18)/t7?,11?,14-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 350.42 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70636157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).