(6S)-7-amino-3-(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)-8-oxo-7-tris(prop-2-enyl)silyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H25N5O5SSi — CID 69247679

IUPAC(6S)-7-amino-3-(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)-8-oxo-7-tris(prop-2-enyl)silyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESC=CC[Si](CC=C)(CC=C)C1(N)C(=O)N2C(C(=O)O)=C(c3nc(=O)c(=O)[nH]n3C)CS[C@H]21
InChIInChI=1S/C20H25N5O5SSi/c1-5-8-32(9-6-2,10-7-3)20(21)18(30)25-13(17(28)29)12(11-31-19(20)25)14-22-15(26)16(27)23-24(14)4/h5-7,19H,1-3,8-11,21H2,4H3,(H,23,27)(H,28,29)/t19-,20?/m0/s1
InChIKeyZHZHMNSXCNOVAX-XJDOXCRVSA-N
MW475.60 g/mol
LogP0.42
Rot. Bonds9

About (6S)-7-amino-3-(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)-8-oxo-7-tris(prop-2-enyl)silyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-amino-3-(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)-8-oxo-7-tris(prop-2-enyl)silyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 69247679) has the molecular formula C20H25N5O5SSi and a molecular weight of 475.60 g/mol. Its IUPAC name is (6S)-7-amino-3-(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)-8-oxo-7-tris(prop-2-enyl)silyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-7-amino-3-(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)-8-oxo-7-tris(prop-2-enyl)silyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID69247679
Molecular FormulaC20H25N5O5SSi
Molecular Weight475.60 g/mol
Exact Mass475.13
IUPAC Name(6S)-7-amino-3-(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)-8-oxo-7-tris(prop-2-enyl)silyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESC=CC[Si](CC=C)(CC=C)C1(N)C(=O)N2C(C(=O)O)=C(c3nc(=O)c(=O)[nH]n3C)CS[C@H]21
InChIInChI=1S/C20H25N5O5SSi/c1-5-8-32(9-6-2,10-7-3)20(21)18(30)25-13(17(28)29)12(11-31-19(20)25)14-22-15(26)16(27)23-24(14)4/h5-7,19H,1-3,8-11,21H2,4H3,(H,23,27)(H,28,29)/t19-,20?/m0/s1
InChIKeyZHZHMNSXCNOVAX-XJDOXCRVSA-N
XLogP0.42
TPSA151.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.60
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (6S)-7-amino-3-(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)-8-oxo-7-tris(prop-2-enyl)silyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(6S)-7-amino-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22827600
(6S,7R)-7-(benzylideneamino)-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54110534
(6S)-7-amino-7-methanethioyl-8-oxo-3-(1,3,4-thiadiazol-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88779901
(6R)-3-(acetyloxymethyl)-7-amino-8-oxo-7-prop-2-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54335263
(6R,7S)-3-(acetyloxymethyl)-7-amino-8-oxo-7-prop-2-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22817859
(6S,7S)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 7280830
(6S)-7-amino-3-cyclohexa-1,5-dien-1-yl-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54357214
(6S)-7-amino-7-tert-butyl-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22837335
(6S)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 67860062
(6R)-7-amino-8-oxo-3-(2H-triazol-4-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 68864745
(6S,7R)-7-amino-3-(carboxymethyl)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88752313
(7R)-7-amino-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 90712212

Frequently Asked Questions

What is the IUPAC name of (6S)-7-amino-3-(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)-8-oxo-7-tris(prop-2-enyl)silyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-7-amino-3-(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)-8-oxo-7-tris(prop-2-enyl)silyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 69247679) is (6S)-7-amino-3-(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)-8-oxo-7-tris(prop-2-enyl)silyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-7-amino-3-(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)-8-oxo-7-tris(prop-2-enyl)silyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-7-amino-3-(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)-8-oxo-7-tris(prop-2-enyl)silyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C=CC[Si](CC=C)(CC=C)C1(N)C(=O)N2C(C(=O)O)=C(c3nc(=O)c(=O)[nH]n3C)CS[C@H]21.
What is the InChIKey of (6S)-7-amino-3-(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)-8-oxo-7-tris(prop-2-enyl)silyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is ZHZHMNSXCNOVAX-XJDOXCRVSA-N. The full InChI is InChI=1S/C20H25N5O5SSi/c1-5-8-32(9-6-2,10-7-3)20(21)18(30)25-13(17(28)29)12(11-31-19(20)25)14-22-15(26)16(27)23-24(14)4/h5-7,19H,1-3,8-11,21H2,4H3,(H,23,27)(H,28,29)/t19-,20?/m0/s1.
What are the key properties of (6S)-7-amino-3-(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)-8-oxo-7-tris(prop-2-enyl)silyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-7-amino-3-(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)-8-oxo-7-tris(prop-2-enyl)silyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 475.60 g/mol, XLogP of 0.42, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-amino-3-(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)-8-oxo-7-tris(prop-2-enyl)silyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 69247679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).