(6R)-7-amino-3-(1H-benzimidazol-2-ylsulfanylmethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H16N4O4S2 — CID 70449627

IUPAC(6R)-7-amino-3-(1H-benzimidazol-2-ylsulfanylmethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCOC1(N)C(=O)N2C(C(=O)O)=C(CSc3nc4ccccc4[nH]3)CS[C@@H]21
InChIInChI=1S/C16H16N4O4S2/c1-24-16(17)13(23)20-11(12(21)22)8(6-25-14(16)20)7-26-15-18-9-4-2-3-5-10(9)19-15/h2-5,14H,6-7,17H2,1H3,(H,18,19)(H,21,22)/t14-,16?/m1/s1
InChIKeyIYNRJJCTTDHHKI-IURRXHLWSA-N
MW392.46 g/mol
LogP1.21
Rot. Bonds5

About (6R)-7-amino-3-(1H-benzimidazol-2-ylsulfanylmethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-amino-3-(1H-benzimidazol-2-ylsulfanylmethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70449627) has the molecular formula C16H16N4O4S2 and a molecular weight of 392.46 g/mol. Its IUPAC name is (6R)-7-amino-3-(1H-benzimidazol-2-ylsulfanylmethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-amino-3-(1H-benzimidazol-2-ylsulfanylmethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID70449627
Molecular FormulaC16H16N4O4S2
Molecular Weight392.46 g/mol
Exact Mass392.06
IUPAC Name(6R)-7-amino-3-(1H-benzimidazol-2-ylsulfanylmethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCOC1(N)C(=O)N2C(C(=O)O)=C(CSc3nc4ccccc4[nH]3)CS[C@@H]21
InChIInChI=1S/C16H16N4O4S2/c1-24-16(17)13(23)20-11(12(21)22)8(6-25-14(16)20)7-26-15-18-9-4-2-3-5-10(9)19-15/h2-5,14H,6-7,17H2,1H3,(H,18,19)(H,21,22)/t14-,16?/m1/s1
InChIKeyIYNRJJCTTDHHKI-IURRXHLWSA-N
XLogP1.21
TPSA121.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (6R)-7-amino-3-(1H-benzimidazol-2-ylsulfanylmethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6S,7S)-7-amino-7-methoxy-8-oxo-3-(tetrazolo[1,5-b]pyridazin-6-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57307635
benzhydryl (6R,7S)-7-amino-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 12774319
benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-amino-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 12911703
(6S)-7-amino-3-chloro-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56628049
(6R,7S)-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-phenyl-2-sulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88778459
(6S,7S)-7-amino-3-(C-carboxy-N-methoxycarbonimidoyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88820410
(6R,7S)-3-[(1-acetyltetrazol-5-yl)sulfanylmethyl]-7-methoxy-8-oxo-7-[(2-sulfinyl-2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88777597
tert-butyl (6R,7S)-7-amino-7-methoxy-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70600107
(6R)-3-(carbamoylsulfanylmethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88738216
(6S)-3-(benzoylsulfanylmethyl)-7-[[2-(1H-imidazol-2-yl)acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88820605
(6S)-3-(acetyloxymethyl)-7-[(2-hydroxy-2-phenylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22794662
(6S)-7-amino-7-tert-butyl-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 18594045

Frequently Asked Questions

What is the IUPAC name of (6R)-7-amino-3-(1H-benzimidazol-2-ylsulfanylmethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R)-7-amino-3-(1H-benzimidazol-2-ylsulfanylmethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70449627) is (6R)-7-amino-3-(1H-benzimidazol-2-ylsulfanylmethyl)-7-methoxy-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-(1H-benzimidazol-2-ylsulfanylmethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R)-7-amino-3-(1H-benzimidazol-2-ylsulfanylmethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COC1(N)C(=O)N2C(C(=O)O)=C(CSc3nc4ccccc4[nH]3)CS[C@@H]21.
What is the InChIKey of (6R)-7-amino-3-(1H-benzimidazol-2-ylsulfanylmethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is IYNRJJCTTDHHKI-IURRXHLWSA-N. The full InChI is InChI=1S/C16H16N4O4S2/c1-24-16(17)13(23)20-11(12(21)22)8(6-25-14(16)20)7-26-15-18-9-4-2-3-5-10(9)19-15/h2-5,14H,6-7,17H2,1H3,(H,18,19)(H,21,22)/t14-,16?/m1/s1.
What are the key properties of (6R)-7-amino-3-(1H-benzimidazol-2-ylsulfanylmethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R)-7-amino-3-(1H-benzimidazol-2-ylsulfanylmethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 392.46 g/mol, XLogP of 1.21, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-amino-3-(1H-benzimidazol-2-ylsulfanylmethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70449627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).