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

C25H20N2O5S2 — CID 54154866

IUPAC(6S,7R)-3-[4-(furan-2-yl)phenyl]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(Sc3ccc(-c4ccco4)cc3)CS[C@@H]12
InChIInChI=1S/C25H20N2O5S2/c28-20(13-15-5-2-1-3-6-15)26-21-23(29)27-22(25(30)31)19(14-33-24(21)27)34-17-10-8-16(9-11-17)18-7-4-12-32-18/h1-12,21,24H,13-14H2,(H,26,28)(H,30,31)/t21-,24+/m1/s1
InChIKeyOKHYLIPTFKRSAZ-QPPBQGQZSA-N
MW492.58 g/mol
LogP3.98
Rot. Bonds7

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

(6S,7R)-3-[4-(furan-2-yl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54154866) has the molecular formula C25H20N2O5S2 and a molecular weight of 492.58 g/mol. Its IUPAC name is (6S,7R)-3-[4-(furan-2-yl)phenyl]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-[4-(furan-2-yl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID54154866
Molecular FormulaC25H20N2O5S2
Molecular Weight492.58 g/mol
Exact Mass492.08
IUPAC Name(6S,7R)-3-[4-(furan-2-yl)phenyl]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(Sc3ccc(-c4ccco4)cc3)CS[C@@H]12
InChIInChI=1S/C25H20N2O5S2/c28-20(13-15-5-2-1-3-6-15)26-21-23(29)27-22(25(30)31)19(14-33-24(21)27)34-17-10-8-16(9-11-17)18-7-4-12-32-18/h1-12,21,24H,13-14H2,(H,26,28)(H,30,31)/t21-,24+/m1/s1
InChIKeyOKHYLIPTFKRSAZ-QPPBQGQZSA-N
XLogP3.98
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6S,7R)-3-[4-(furan-2-yl)phenyl]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-[4-(furan-2-yl)phenyl]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-[4-(furan-2-yl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54154866) is (6S,7R)-3-[4-(furan-2-yl)phenyl]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-[4-(furan-2-yl)phenyl]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-[4-(furan-2-yl)phenyl]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(Sc3ccc(-c4ccco4)cc3)CS[C@@H]12.
What is the InChIKey of (6S,7R)-3-[4-(furan-2-yl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is OKHYLIPTFKRSAZ-QPPBQGQZSA-N. The full InChI is InChI=1S/C25H20N2O5S2/c28-20(13-15-5-2-1-3-6-15)26-21-23(29)27-22(25(30)31)19(14-33-24(21)27)34-17-10-8-16(9-11-17)18-7-4-12-32-18/h1-12,21,24H,13-14H2,(H,26,28)(H,30,31)/t21-,24+/m1/s1.
What are the key properties of (6S,7R)-3-[4-(furan-2-yl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S,7R)-3-[4-(furan-2-yl)phenyl]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 492.58 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-3-[4-(furan-2-yl)phenyl]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 54154866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).