(6R)-3-(anilinocarbamoyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H18N4O5S2 — CID 154425395

IUPAC(6R)-3-(anilinocarbamoyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(Cc1cccs1)NC1C(=O)N2C(C(=O)O)=C(C(=O)NNc3ccccc3)CS[C@H]12
InChIInChI=1S/C20H18N4O5S2/c25-14(9-12-7-4-8-30-12)21-15-18(27)24-16(20(28)29)13(10-31-19(15)24)17(26)23-22-11-5-2-1-3-6-11/h1-8,15,19,22H,9-10H2,(H,21,25)(H,23,26)(H,28,29)/t15?,19-/m1/s1
InChIKeyGLWYGKAXRARGJX-XCWJXAQQSA-N
MW458.52 g/mol
LogP1.17
Rot. Bonds7

About (6R)-3-(anilinocarbamoyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-(anilinocarbamoyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 154425395) has the molecular formula C20H18N4O5S2 and a molecular weight of 458.52 g/mol. Its IUPAC name is (6R)-3-(anilinocarbamoyl)-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(6R)-3-(anilinocarbamoyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID154425395
Molecular FormulaC20H18N4O5S2
Molecular Weight458.52 g/mol
Exact Mass458.07
IUPAC Name(6R)-3-(anilinocarbamoyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(Cc1cccs1)NC1C(=O)N2C(C(=O)O)=C(C(=O)NNc3ccccc3)CS[C@H]12
InChIInChI=1S/C20H18N4O5S2/c25-14(9-12-7-4-8-30-12)21-15-18(27)24-16(20(28)29)13(10-31-19(15)24)17(26)23-22-11-5-2-1-3-6-11/h1-8,15,19,22H,9-10H2,(H,21,25)(H,23,26)(H,28,29)/t15?,19-/m1/s1
InChIKeyGLWYGKAXRARGJX-XCWJXAQQSA-N
XLogP1.17
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (6R)-3-(anilinocarbamoyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(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
(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
(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
(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
(6S)-3-fluoro-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54380892
(6R)-3-acetamido-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154414223
(6R)-3-(fluoromethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70533516
(6S)-3-[1-(furan-2-yl)ethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54294909
(6S,7S)-3-(carbamoyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70524612
(6S)-3-hexylsulfanylcarbonyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54424955
(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
(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

Frequently Asked Questions

What is the IUPAC name of (6R)-3-(anilinocarbamoyl)-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 (6R)-3-(anilinocarbamoyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 154425395) is (6R)-3-(anilinocarbamoyl)-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 (6R)-3-(anilinocarbamoyl)-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 (6R)-3-(anilinocarbamoyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)O)=C(C(=O)NNc3ccccc3)CS[C@H]12.
What is the InChIKey of (6R)-3-(anilinocarbamoyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is GLWYGKAXRARGJX-XCWJXAQQSA-N. The full InChI is InChI=1S/C20H18N4O5S2/c25-14(9-12-7-4-8-30-12)21-15-18(27)24-16(20(28)29)13(10-31-19(15)24)17(26)23-22-11-5-2-1-3-6-11/h1-8,15,19,22H,9-10H2,(H,21,25)(H,23,26)(H,28,29)/t15?,19-/m1/s1.
What are the key properties of (6R)-3-(anilinocarbamoyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R)-3-(anilinocarbamoyl)-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 458.52 g/mol, XLogP of 1.17, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-(anilinocarbamoyl)-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 154425395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).