(4R,6S)-3-(N-ethoxy-C-morpholin-4-ylcarbonimidoyl)-4-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H26N4O6S2 — CID 56631839

IUPAC(4R,6S)-3-(N-ethoxy-C-morpholin-4-ylcarbonimidoyl)-4-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCON=C(C1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3cccs3)[C@@H]2S[C@@H]1C)N1CCOCC1
InChIInChI=1S/C21H26N4O6S2/c1-3-31-23-18(24-6-8-30-9-7-24)15-12(2)33-20-16(19(27)25(20)17(15)21(28)29)22-14(26)11-13-5-4-10-32-13/h4-5,10,12,16,20H,3,6-9,11H2,1-2H3,(H,22,26)(H,28,29)/t12-,16?,20+/m1/s1
InChIKeyZVGHVLYERDWFBR-BSNVRXNXSA-N
MW494.60 g/mol
LogP1.10
Rot. Bonds7

About (4R,6S)-3-(N-ethoxy-C-morpholin-4-ylcarbonimidoyl)-4-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(4R,6S)-3-(N-ethoxy-C-morpholin-4-ylcarbonimidoyl)-4-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 56631839) has the molecular formula C21H26N4O6S2 and a molecular weight of 494.60 g/mol. Its IUPAC name is (4R,6S)-3-(N-ethoxy-C-morpholin-4-ylcarbonimidoyl)-4-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4R,6S)-3-(N-ethoxy-C-morpholin-4-ylcarbonimidoyl)-4-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID56631839
Molecular FormulaC21H26N4O6S2
Molecular Weight494.60 g/mol
Exact Mass494.13
IUPAC Name(4R,6S)-3-(N-ethoxy-C-morpholin-4-ylcarbonimidoyl)-4-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCON=C(C1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3cccs3)[C@@H]2S[C@@H]1C)N1CCOCC1
InChIInChI=1S/C21H26N4O6S2/c1-3-31-23-18(24-6-8-30-9-7-24)15-12(2)33-20-16(19(27)25(20)17(15)21(28)29)22-14(26)11-13-5-4-10-32-13/h4-5,10,12,16,20H,3,6-9,11H2,1-2H3,(H,22,26)(H,28,29)/t12-,16?,20+/m1/s1
InChIKeyZVGHVLYERDWFBR-BSNVRXNXSA-N
XLogP1.10
TPSA120.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4R,6S)-3-(N-ethoxy-C-morpholin-4-ylcarbonimidoyl)-4-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-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

(6R,7R)-3-(ethoxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131710127
(6R)-3-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70511700
(6S,7R)-8-oxo-3-(prop-2-enoxyiminomethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88820703
(6R,7R)-3-(3-ethoxy-3-oxopropyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154426209
benzhydryl (4R,6R)-4-methyl-3-[(E)-1-morpholin-4-ylethoxyiminomethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88716183
(6S)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22793888
(6R,7R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylic acid
CID 22873249
(6S,7R)-3-[N-(carboxymethoxy)-C-methylcarbonimidoyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88819614
(6R)-3-methylsulfonyloxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88662971
(6S)-4-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54067249
(6S)-3-bromo-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54084476
(6R)-3-bromo-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70503553

Frequently Asked Questions

What is the IUPAC name of (4R,6S)-3-(N-ethoxy-C-morpholin-4-ylcarbonimidoyl)-4-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (4R,6S)-3-(N-ethoxy-C-morpholin-4-ylcarbonimidoyl)-4-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 56631839) is (4R,6S)-3-(N-ethoxy-C-morpholin-4-ylcarbonimidoyl)-4-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (4R,6S)-3-(N-ethoxy-C-morpholin-4-ylcarbonimidoyl)-4-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (4R,6S)-3-(N-ethoxy-C-morpholin-4-ylcarbonimidoyl)-4-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCON=C(C1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3cccs3)[C@@H]2S[C@@H]1C)N1CCOCC1.
What is the InChIKey of (4R,6S)-3-(N-ethoxy-C-morpholin-4-ylcarbonimidoyl)-4-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is ZVGHVLYERDWFBR-BSNVRXNXSA-N. The full InChI is InChI=1S/C21H26N4O6S2/c1-3-31-23-18(24-6-8-30-9-7-24)15-12(2)33-20-16(19(27)25(20)17(15)21(28)29)22-14(26)11-13-5-4-10-32-13/h4-5,10,12,16,20H,3,6-9,11H2,1-2H3,(H,22,26)(H,28,29)/t12-,16?,20+/m1/s1.
What are the key properties of (4R,6S)-3-(N-ethoxy-C-morpholin-4-ylcarbonimidoyl)-4-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(4R,6S)-3-(N-ethoxy-C-morpholin-4-ylcarbonimidoyl)-4-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 494.60 g/mol, XLogP of 1.10, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-3-(N-ethoxy-C-morpholin-4-ylcarbonimidoyl)-4-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 56631839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).