methyl (6R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C16H19N3O3S3 — CID 142129622

IUPACmethyl (6R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(Sc2ccncc2CSCCN)CS[C@@H]2CC(=O)N12
InChIInChI=1S/C16H19N3O3S3/c1-22-16(21)15-12(9-24-14-6-13(20)19(14)15)25-11-2-4-18-7-10(11)8-23-5-3-17/h2,4,7,14H,3,5-6,8-9,17H2,1H3/t14-/m1/s1
InChIKeyAPLQTVHCLARFDV-CQSZACIVSA-N
MW397.55 g/mol
LogP2.06
Rot. Bonds7

About methyl (6R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

methyl (6R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 142129622) has the molecular formula C16H19N3O3S3 and a molecular weight of 397.55 g/mol. Its IUPAC name is methyl (6R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID142129622
Molecular FormulaC16H19N3O3S3
Molecular Weight397.55 g/mol
Exact Mass397.06
IUPAC Namemethyl (6R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(Sc2ccncc2CSCCN)CS[C@@H]2CC(=O)N12
InChIInChI=1S/C16H19N3O3S3/c1-22-16(21)15-12(9-24-14-6-13(20)19(14)15)25-11-2-4-18-7-10(11)8-23-5-3-17/h2,4,7,14H,3,5-6,8-9,17H2,1H3/t14-/m1/s1
InChIKeyAPLQTVHCLARFDV-CQSZACIVSA-N
XLogP2.06
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl (6R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Cephapirin
CID 30699
Cephapirin Sodium
CID 23675312
Desacetylcephapirin
CID 162287
Lopac-C-8270
CID 23684977
(S)-7-Methoxy-5,5,8-trioxo-3-(pyridin-2-ylsulfanylmethyl)-5lambda*6*-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid tert-butyl ester
CID 44352710
(6R-trans)-3-(acetoxymethyl)-8-oxo-7-(2-(4-pyridylthio)acetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, compound with N,N'-dibenzylethylenediamine
CID 6455268
Cephaprin
CID 2616
Pharmakon1600-01500167
CID 23615628
Pyridinium, 4-((2-((3-((acetyloxy)methyl)-2-carboxy-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-7-yl)amino)-2-oxoethyl)thio)-1-methyl-, hydroxide, inner salt, (6R-trans)-
CID 214840
Desacetycefapirin
CID 21124076
Cephapirin(1-)
CID 21680724
(6R,7R)-3-(acetyloxymethyl)-7-[(1-methylpyridin-1-ium-4-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 12877730

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (6R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 142129622) is methyl (6R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (6R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (6R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COC(=O)C1=C(Sc2ccncc2CSCCN)CS[C@@H]2CC(=O)N12.
What is the InChIKey of methyl (6R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is APLQTVHCLARFDV-CQSZACIVSA-N. The full InChI is InChI=1S/C16H19N3O3S3/c1-22-16(21)15-12(9-24-14-6-13(20)19(14)15)25-11-2-4-18-7-10(11)8-23-5-3-17/h2,4,7,14H,3,5-6,8-9,17H2,1H3/t14-/m1/s1.
What are the key properties of methyl (6R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
methyl (6R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 397.55 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 142129622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).