(6R,7R)-3-(2,3-dihydrofuran-5-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H18N2O5S — CID 54367450

IUPAC(6R,7R)-3-(2,3-dihydrofuran-5-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(C3=CCCO3)CS[C@H]12
InChIInChI=1S/C19H18N2O5S/c22-14(9-11-5-2-1-3-6-11)20-15-17(23)21-16(19(24)25)12(10-27-18(15)21)13-7-4-8-26-13/h1-3,5-7,15,18H,4,8-10H2,(H,20,22)(H,24,25)/t15-,18-/m1/s1
InChIKeyUQTHLMQSEZANSG-CRAIPNDOSA-N
MW386.43 g/mol
LogP1.27
Rot. Bonds5

About (6R,7R)-3-(2,3-dihydrofuran-5-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-(2,3-dihydrofuran-5-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54367450) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is (6R,7R)-3-(2,3-dihydrofuran-5-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-3-(2,3-dihydrofuran-5-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID54367450
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Name(6R,7R)-3-(2,3-dihydrofuran-5-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(C3=CCCO3)CS[C@H]12
InChIInChI=1S/C19H18N2O5S/c22-14(9-11-5-2-1-3-6-11)20-15-17(23)21-16(19(24)25)12(10-27-18(15)21)13-7-4-8-26-13/h1-3,5-7,15,18H,4,8-10H2,(H,20,22)(H,24,25)/t15-,18-/m1/s1
InChIKeyUQTHLMQSEZANSG-CRAIPNDOSA-N
XLogP1.27
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (6R,7R)-3-(2,3-dihydrofuran-5-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(6R,7R)-3-(3,4-dihydro-2H-pyran-6-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54068305
benzhydryl (6R,7R)-3-(3,4-dihydro-2H-pyran-6-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54010564
(6S)-3-iodo-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54287524
(6R)-3-(2,2-dibromoethenyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88625710
(6R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67128725
(6S,7R)-3-(iodomethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56628305
(6R,7R)-8-oxo-3-[(2R)-oxolan-2-yl]-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70256286
1,1'-biphenyl;(6R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70398558
(6R,7R)-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide
CID 6575409
sodium;(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
CID 173320621
(6S,7R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56621156
3-[(2,6-dimethylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131879999

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(2,3-dihydrofuran-5-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-3-(2,3-dihydrofuran-5-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54367450) is (6R,7R)-3-(2,3-dihydrofuran-5-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7R)-3-(2,3-dihydrofuran-5-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-3-(2,3-dihydrofuran-5-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(C3=CCCO3)CS[C@H]12.
What is the InChIKey of (6R,7R)-3-(2,3-dihydrofuran-5-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is UQTHLMQSEZANSG-CRAIPNDOSA-N. The full InChI is InChI=1S/C19H18N2O5S/c22-14(9-11-5-2-1-3-6-11)20-15-17(23)21-16(19(24)25)12(10-27-18(15)21)13-7-4-8-26-13/h1-3,5-7,15,18H,4,8-10H2,(H,20,22)(H,24,25)/t15-,18-/m1/s1.
What are the key properties of (6R,7R)-3-(2,3-dihydrofuran-5-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-3-(2,3-dihydrofuran-5-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 386.43 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-3-(2,3-dihydrofuran-5-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54367450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).