(6R,7R)-3-formyl-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C15H13N3O5S2 — CID 170454769

IUPAC(6R,7R)-3-formyl-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1
InChIInChI=1S/C15H13N3O5S2/c19-5-8-6-25-14-11(13(21)18(14)12(8)15(22)23)17-10(20)7-24-9-1-3-16-4-2-9/h1-5,11,14H,6-7H2,(H,17,20)(H,22,23)/t11-,14-/m1/s1
InChIKeyIAMTVVGOTLGLRQ-BXUZGUMPSA-N
MW379.42 g/mol
LogP0.11
Rot. Bonds6

About (6R,7R)-3-formyl-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-formyl-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 170454769) has the molecular formula C15H13N3O5S2 and a molecular weight of 379.42 g/mol. Its IUPAC name is (6R,7R)-3-formyl-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-3-formyl-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID170454769
Molecular FormulaC15H13N3O5S2
Molecular Weight379.42 g/mol
Exact Mass379.03
IUPAC Name(6R,7R)-3-formyl-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1
InChIInChI=1S/C15H13N3O5S2/c19-5-8-6-25-14-11(13(21)18(14)12(8)15(22)23)17-10(20)7-24-9-1-3-16-4-2-9/h1-5,11,14H,6-7H2,(H,17,20)(H,22,23)/t11-,14-/m1/s1
InChIKeyIAMTVVGOTLGLRQ-BXUZGUMPSA-N
XLogP0.11
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (6R,7R)-3-formyl-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

sodium (6R,7R)-3-(hydroxymethyl)-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 71315606
(6S)-3-formyl-7-[[2-(4-hydroxyanilino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 18598151
(6R,7R)-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70550309
(6R,7R)-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-3-[(E)-2-(3-pyridin-3-yl-1,2-oxazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 140513216
(6R,7R)-3-[3-(1-methylpyrrolidin-1-ium-1-yl)prop-1-enyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70029193
sodium (6S,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23684977
(6R)-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88789696
(6R)-7-formamido-3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88815718
(6R,7R)-3-[[1-(cyclopropylmethyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 69465794
carbanide;ethane;N-[2-methyl-8-oxo-3-[(triphenyl-λ5-phosphanylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-phenylsulfanylacetamide;yttrium
CID 158493818
(7R)-3-[(E)-2-[3-(4-methylphenyl)-1,2-oxazol-5-yl]ethenyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 11295548
sodium;(6R,7R)-3-[(E)-(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-7-[[2-(4-hydroxyphenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
CID 173171879

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-formyl-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-3-formyl-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 170454769) is (6R,7R)-3-formyl-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7R)-3-formyl-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-3-formyl-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1.
What is the InChIKey of (6R,7R)-3-formyl-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is IAMTVVGOTLGLRQ-BXUZGUMPSA-N. The full InChI is InChI=1S/C15H13N3O5S2/c19-5-8-6-25-14-11(13(21)18(14)12(8)15(22)23)17-10(20)7-24-9-1-3-16-4-2-9/h1-5,11,14H,6-7H2,(H,17,20)(H,22,23)/t11-,14-/m1/s1.
What are the key properties of (6R,7R)-3-formyl-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-3-formyl-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 379.42 g/mol, XLogP of 0.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-3-formyl-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 170454769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).