(6S,7R)-3-[2-(4-fluorophenyl)pyrazol-3-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C24H19FN4O4S2 — CID 22880147

IUPAC(6S,7R)-3-[2-(4-fluorophenyl)pyrazol-3-yl]sulfanyl-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(Sc3ccnn3-c3ccc(F)cc3)CS[C@@H]12
InChIInChI=1S/C24H19FN4O4S2/c25-15-6-8-16(9-7-15)29-19(10-11-26-29)35-17-13-34-23-20(22(31)28(23)21(17)24(32)33)27-18(30)12-14-4-2-1-3-5-14/h1-11,20,23H,12-13H2,(H,27,30)(H,32,33)/t20-,23+/m1/s1
InChIKeyKUUZBRFZYICHMH-OFNKIYASSA-N
MW510.57 g/mol
LogP3.04
Rot. Bonds7

About (6S,7R)-3-[2-(4-fluorophenyl)pyrazol-3-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-3-[2-(4-fluorophenyl)pyrazol-3-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22880147) has the molecular formula C24H19FN4O4S2 and a molecular weight of 510.57 g/mol. Its IUPAC name is (6S,7R)-3-[2-(4-fluorophenyl)pyrazol-3-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S,7R)-3-[2-(4-fluorophenyl)pyrazol-3-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID22880147
Molecular FormulaC24H19FN4O4S2
Molecular Weight510.57 g/mol
Exact Mass510.08
IUPAC Name(6S,7R)-3-[2-(4-fluorophenyl)pyrazol-3-yl]sulfanyl-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(Sc3ccnn3-c3ccc(F)cc3)CS[C@@H]12
InChIInChI=1S/C24H19FN4O4S2/c25-15-6-8-16(9-7-15)29-19(10-11-26-29)35-17-13-34-23-20(22(31)28(23)21(17)24(32)33)27-18(30)12-14-4-2-1-3-5-14/h1-11,20,23H,12-13H2,(H,27,30)(H,32,33)/t20-,23+/m1/s1
InChIKeyKUUZBRFZYICHMH-OFNKIYASSA-N
XLogP3.04
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.57
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (6S,7R)-3-[2-(4-fluorophenyl)pyrazol-3-yl]sulfanyl-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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Frequently Asked Questions

What is the IUPAC name of (6S,7R)-3-[2-(4-fluorophenyl)pyrazol-3-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S,7R)-3-[2-(4-fluorophenyl)pyrazol-3-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22880147) is (6S,7R)-3-[2-(4-fluorophenyl)pyrazol-3-yl]sulfanyl-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 (6S,7R)-3-[2-(4-fluorophenyl)pyrazol-3-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S,7R)-3-[2-(4-fluorophenyl)pyrazol-3-yl]sulfanyl-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(Sc3ccnn3-c3ccc(F)cc3)CS[C@@H]12.
What is the InChIKey of (6S,7R)-3-[2-(4-fluorophenyl)pyrazol-3-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is KUUZBRFZYICHMH-OFNKIYASSA-N. The full InChI is InChI=1S/C24H19FN4O4S2/c25-15-6-8-16(9-7-15)29-19(10-11-26-29)35-17-13-34-23-20(22(31)28(23)21(17)24(32)33)27-18(30)12-14-4-2-1-3-5-14/h1-11,20,23H,12-13H2,(H,27,30)(H,32,33)/t20-,23+/m1/s1.
What are the key properties of (6S,7R)-3-[2-(4-fluorophenyl)pyrazol-3-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S,7R)-3-[2-(4-fluorophenyl)pyrazol-3-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 510.57 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-3-[2-(4-fluorophenyl)pyrazol-3-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22880147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).