(6R)-4-acetamido-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene

C21H20N4O5S2 — CID 70636527

IUPAC(6R)-4-acetamido-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene
SMILESCC(=O)NC1S[C@@H]2C(NC(=O)C(N)c3cccs3)C(=O)N2C=C1C(=O)O.c1cc2cc-2c1
InChIInChI=1S/C15H16N4O5S2.C6H4/c1-6(20)17-12-7(15(23)24)5-19-13(22)10(14(19)26-12)18-11(21)9(16)8-3-2-4-25-8;1-2-5-4-6(5)3-1/h2-5,9-10,12,14H,16H2,1H3,(H,17,20)(H,18,21)(H,23,24);1-4H/t9?,10?,12?,14-;/m1./s1
InChIKeyQRLYKGWREIUIJO-QGZJDZMUSA-N
MW472.55 g/mol
LogP1.25
Rot. Bonds5

About (6R)-4-acetamido-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene

(6R)-4-acetamido-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene (PubChem CID 70636527) has the molecular formula C21H20N4O5S2 and a molecular weight of 472.55 g/mol. Its IUPAC name is (6R)-4-acetamido-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene.

Molecular Properties

Compound Name(6R)-4-acetamido-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene
PubChem CID70636527
Molecular FormulaC21H20N4O5S2
Molecular Weight472.55 g/mol
Exact Mass472.09
IUPAC Name(6R)-4-acetamido-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene
SMILESCC(=O)NC1S[C@@H]2C(NC(=O)C(N)c3cccs3)C(=O)N2C=C1C(=O)O.c1cc2cc-2c1
InChIInChI=1S/C15H16N4O5S2.C6H4/c1-6(20)17-12-7(15(23)24)5-19-13(22)10(14(19)26-12)18-11(21)9(16)8-3-2-4-25-8;1-2-5-4-6(5)3-1/h2-5,9-10,12,14H,16H2,1H3,(H,17,20)(H,18,21)(H,23,24);1-4H/t9?,10?,12?,14-;/m1./s1
InChIKeyQRLYKGWREIUIJO-QGZJDZMUSA-N
XLogP1.25
TPSA141.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (6R)-4-acetamido-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene with MolForge

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Launch Full Analysis

Related Compounds

(2S,5R,6R)-6-[(2-amino-2-thiophen-2-ylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 18595512
(6R)-4-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
CID 70528336
N-(1-acetylpiperidin-4-yl)-2-amino-2-thiophen-2-ylacetamide
CID 115286367
(6R)-4-methyl-8-oxo-7-[(2-phenyl-2-sulfoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
CID 88733862
2-amino-N-(6-oxopiperidin-3-yl)-2-thiophen-2-ylacetamide
CID 113279254
2-amino-N-(1-ethylsulfonylpiperidin-4-yl)-2-thiophen-2-ylacetamide
CID 115286975
2-amino-N-(oxetan-3-yl)-2-thiophen-2-ylacetamide
CID 115287511
2-amino-N-(3-chloro-2-methylphenyl)-2-thiophen-2-ylacetamide
CID 115285851
1-[[(6R)-7-[(2-methylsulfanyl-2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid
CID 70604423
2-amino-N-(4-aminocyclohexyl)-2-thiophen-2-ylacetamide
CID 113279219
1-amino-1-thiophen-2-ylpropan-2-one
CID 55294508
(6S)-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22789893

Frequently Asked Questions

What is the IUPAC name of (6R)-4-acetamido-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene?
The IUPAC name of (6R)-4-acetamido-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene (CID 70636527) is (6R)-4-acetamido-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene.
What is the SMILES notation for (6R)-4-acetamido-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene?
The canonical SMILES for (6R)-4-acetamido-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene is CC(=O)NC1S[C@@H]2C(NC(=O)C(N)c3cccs3)C(=O)N2C=C1C(=O)O.c1cc2cc-2c1.
What is the InChIKey of (6R)-4-acetamido-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene?
The InChIKey is QRLYKGWREIUIJO-QGZJDZMUSA-N. The full InChI is InChI=1S/C15H16N4O5S2.C6H4/c1-6(20)17-12-7(15(23)24)5-19-13(22)10(14(19)26-12)18-11(21)9(16)8-3-2-4-25-8;1-2-5-4-6(5)3-1/h2-5,9-10,12,14H,16H2,1H3,(H,17,20)(H,18,21)(H,23,24);1-4H/t9?,10?,12?,14-;/m1./s1.
What are the key properties of (6R)-4-acetamido-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene?
(6R)-4-acetamido-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene has a molecular weight of 472.55 g/mol, XLogP of 1.25, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-acetamido-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene is sourced from PubChem (CID 70636527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).