(6S)-8-oxo-7-(propylcarbamoylamino)-3-(pyrimidin-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H19N5O4S2 — CID 22794700

IUPAC(6S)-8-oxo-7-(propylcarbamoylamino)-3-(pyrimidin-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCCNC(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3ncccn3)CS[C@@H]12
InChIInChI=1S/C16H19N5O4S2/c1-2-4-17-15(25)20-10-12(22)21-11(14(23)24)9(7-26-13(10)21)8-27-16-18-5-3-6-19-16/h3,5-6,10,13H,2,4,7-8H2,1H3,(H,23,24)(H2,17,20,25)/t10?,13-/m0/s1
InChIKeyWLYSIQWXTDRKRY-HQVZTVAUSA-N
MW409.49 g/mol
LogP0.90
Rot. Bonds7

About (6S)-8-oxo-7-(propylcarbamoylamino)-3-(pyrimidin-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-8-oxo-7-(propylcarbamoylamino)-3-(pyrimidin-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22794700) has the molecular formula C16H19N5O4S2 and a molecular weight of 409.49 g/mol. Its IUPAC name is (6S)-8-oxo-7-(propylcarbamoylamino)-3-(pyrimidin-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-8-oxo-7-(propylcarbamoylamino)-3-(pyrimidin-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID22794700
Molecular FormulaC16H19N5O4S2
Molecular Weight409.49 g/mol
Exact Mass409.09
IUPAC Name(6S)-8-oxo-7-(propylcarbamoylamino)-3-(pyrimidin-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCCNC(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3ncccn3)CS[C@@H]12
InChIInChI=1S/C16H19N5O4S2/c1-2-4-17-15(25)20-10-12(22)21-11(14(23)24)9(7-26-13(10)21)8-27-16-18-5-3-6-19-16/h3,5-6,10,13H,2,4,7-8H2,1H3,(H,23,24)(H2,17,20,25)/t10?,13-/m0/s1
InChIKeyWLYSIQWXTDRKRY-HQVZTVAUSA-N
XLogP0.90
TPSA124.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (6S)-8-oxo-7-(propylcarbamoylamino)-3-(pyrimidin-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(6S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-(propylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22794686
(6S)-3-[(6-bromopyridazin-3-yl)sulfanylmethyl]-8-oxo-7-(propylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22794694
(6S)-3-[(5-nitro-2-pyridinyl)sulfanylmethyl]-8-oxo-7-(propylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22794693
(6R)-8-oxo-3-(pyrimidin-2-ylsulfanylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70603291
(6S)-7-(benzylcarbamoylamino)-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54534470
(6S)-8-oxo-7-(prop-2-enylcarbamoylamino)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54499289
(6R,7R)-7-(butanoylamino)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 51391834
(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-(thiophen-2-ylmethylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22794671
(6R)-3-[[5-(carboxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-8-oxo-7-(propanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131711349
(6R,7S)-7-[(2,6-difluorobenzoyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 51390739
7-acetamido-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 69010448
(6S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[(4-nitrophenyl)methylcarbamoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22794734

Frequently Asked Questions

What is the IUPAC name of (6S)-8-oxo-7-(propylcarbamoylamino)-3-(pyrimidin-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-8-oxo-7-(propylcarbamoylamino)-3-(pyrimidin-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22794700) is (6S)-8-oxo-7-(propylcarbamoylamino)-3-(pyrimidin-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-8-oxo-7-(propylcarbamoylamino)-3-(pyrimidin-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-8-oxo-7-(propylcarbamoylamino)-3-(pyrimidin-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCCNC(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3ncccn3)CS[C@@H]12.
What is the InChIKey of (6S)-8-oxo-7-(propylcarbamoylamino)-3-(pyrimidin-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is WLYSIQWXTDRKRY-HQVZTVAUSA-N. The full InChI is InChI=1S/C16H19N5O4S2/c1-2-4-17-15(25)20-10-12(22)21-11(14(23)24)9(7-26-13(10)21)8-27-16-18-5-3-6-19-16/h3,5-6,10,13H,2,4,7-8H2,1H3,(H,23,24)(H2,17,20,25)/t10?,13-/m0/s1.
What are the key properties of (6S)-8-oxo-7-(propylcarbamoylamino)-3-(pyrimidin-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-8-oxo-7-(propylcarbamoylamino)-3-(pyrimidin-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 409.49 g/mol, XLogP of 0.90, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-8-oxo-7-(propylcarbamoylamino)-3-(pyrimidin-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22794700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).