[(6R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl carbamate

C14H15N3O4S2 — CID 70604010

IUPAC[(6R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl carbamate
SMILESNC(=O)OCC1=CN2C(=O)C(NC(=O)Cc3cccs3)[C@H]2SC1
InChIInChI=1S/C14H15N3O4S2/c15-14(20)21-6-8-5-17-12(19)11(13(17)23-7-8)16-10(18)4-9-2-1-3-22-9/h1-3,5,11,13H,4,6-7H2,(H2,15,20)(H,16,18)/t11?,13-/m1/s1
InChIKeySJHLODVNHRXCQV-GLGOKHISSA-N
MW353.43 g/mol
LogP0.67
Rot. Bonds5

About [(6R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl carbamate

[(6R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl carbamate (PubChem CID 70604010) has the molecular formula C14H15N3O4S2 and a molecular weight of 353.43 g/mol. Its IUPAC name is [(6R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl carbamate.

Molecular Properties

Compound Name[(6R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl carbamate
PubChem CID70604010
Molecular FormulaC14H15N3O4S2
Molecular Weight353.43 g/mol
Exact Mass353.05
IUPAC Name[(6R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl carbamate
SMILESNC(=O)OCC1=CN2C(=O)C(NC(=O)Cc3cccs3)[C@H]2SC1
InChIInChI=1S/C14H15N3O4S2/c15-14(20)21-6-8-5-17-12(19)11(13(17)23-7-8)16-10(18)4-9-2-1-3-22-9/h1-3,5,11,13H,4,6-7H2,(H2,15,20)(H,16,18)/t11?,13-/m1/s1
InChIKeySJHLODVNHRXCQV-GLGOKHISSA-N
XLogP0.67
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(6R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl carbamate with MolForge

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Related Compounds

(6S,7S)-3-(carbamoyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70524612
1-[[(6R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid
CID 23616053
(6R)-4-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
CID 70528336
(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
(6S,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-sulfonic acid
CID 22798291
3-(2-methylpropanoyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 21329437
(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
(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
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
3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 2670
(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
(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

Frequently Asked Questions

What is the IUPAC name of [(6R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl carbamate?
The IUPAC name of [(6R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl carbamate (CID 70604010) is [(6R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl carbamate.
What is the SMILES notation for [(6R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl carbamate?
The canonical SMILES for [(6R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl carbamate is NC(=O)OCC1=CN2C(=O)C(NC(=O)Cc3cccs3)[C@H]2SC1.
What is the InChIKey of [(6R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl carbamate?
The InChIKey is SJHLODVNHRXCQV-GLGOKHISSA-N. The full InChI is InChI=1S/C14H15N3O4S2/c15-14(20)21-6-8-5-17-12(19)11(13(17)23-7-8)16-10(18)4-9-2-1-3-22-9/h1-3,5,11,13H,4,6-7H2,(H2,15,20)(H,16,18)/t11?,13-/m1/s1.
What are the key properties of [(6R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl carbamate?
[(6R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl carbamate has a molecular weight of 353.43 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl carbamate is sourced from PubChem (CID 70604010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).