(6R)-7-amino-3-[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C15H15N5O3S2 — CID 70360142

IUPAC(6R)-7-amino-3-[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCc1cc(SCC2=C(C(=O)O)N3C(=O)C(N)[C@H]3SC2)n2nccc2n1
InChIInChI=1S/C15H15N5O3S2/c1-7-4-10(20-9(18-7)2-3-17-20)24-5-8-6-25-14-11(16)13(21)19(14)12(8)15(22)23/h2-4,11,14H,5-6,16H2,1H3,(H,22,23)/t11?,14-/m1/s1
InChIKeyLJDGWWVYGJNVHS-SBXXRYSUSA-N
MW377.45 g/mol
LogP0.71
Rot. Bonds4

About (6R)-7-amino-3-[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-amino-3-[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70360142) has the molecular formula C15H15N5O3S2 and a molecular weight of 377.45 g/mol. Its IUPAC name is (6R)-7-amino-3-[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-amino-3-[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID70360142
Molecular FormulaC15H15N5O3S2
Molecular Weight377.45 g/mol
Exact Mass377.06
IUPAC Name(6R)-7-amino-3-[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCc1cc(SCC2=C(C(=O)O)N3C(=O)C(N)[C@H]3SC2)n2nccc2n1
InChIInChI=1S/C15H15N5O3S2/c1-7-4-10(20-9(18-7)2-3-17-20)24-5-8-6-25-14-11(16)13(21)19(14)12(8)15(22)23/h2-4,11,14H,5-6,16H2,1H3,(H,22,23)/t11?,14-/m1/s1
InChIKeyLJDGWWVYGJNVHS-SBXXRYSUSA-N
XLogP0.71
TPSA113.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (6R)-7-amino-3-[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(6R,7R)-7-amino-3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 18636509
(6R,7R)-7-amino-3-[(3-carbamoyl-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 18646194
(6R)-7-amino-3-[(3-methyltriazol-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70605827
(6R,7R)-7-amino-3-[[2-[(3,4-dihydroxyphenyl)sulfonylmethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 67783559
(6R)-7-amino-3-[(5-methyl-2H-triazol-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70587035
(6S)-7-amino-8-oxo-3-(pyridin-3-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54374994
(6R,7R)-7-amino-3-[(2-methyl-6-oxopyran-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67941354
(6S,7R)-7-amino-3-[(7-aminopyrazolo[1,5-a]pyrimidin-4-ium-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67587206
(6R)-7-amino-8-oxo-3-(1,2,5-thiadiazol-3-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67887386
(6S)-7-amino-3-(1,3,4-oxadiazol-2-ylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54175578
(6R,7S)-7-amino-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 135602153
(6S,7R)-7-amino-3-[(4-chloro-5-oxo-2H-furan-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67941350

Frequently Asked Questions

What is the IUPAC name of (6R)-7-amino-3-[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R)-7-amino-3-[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70360142) is (6R)-7-amino-3-[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R)-7-amino-3-[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R)-7-amino-3-[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1cc(SCC2=C(C(=O)O)N3C(=O)C(N)[C@H]3SC2)n2nccc2n1.
What is the InChIKey of (6R)-7-amino-3-[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is LJDGWWVYGJNVHS-SBXXRYSUSA-N. The full InChI is InChI=1S/C15H15N5O3S2/c1-7-4-10(20-9(18-7)2-3-17-20)24-5-8-6-25-14-11(16)13(21)19(14)12(8)15(22)23/h2-4,11,14H,5-6,16H2,1H3,(H,22,23)/t11?,14-/m1/s1.
What are the key properties of (6R)-7-amino-3-[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R)-7-amino-3-[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 377.45 g/mol, XLogP of 0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-amino-3-[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70360142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).