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

C26H20N2O7S2 — CID 22868859

IUPAC(6S,7R)-7-[[2-(2-formyloxyphenyl)acetyl]amino]-3-[4-(furan-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=COc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3ccc(-c4ccco4)cc3)CS[C@@H]12
InChIInChI=1S/C26H20N2O7S2/c29-14-35-19-5-2-1-4-16(19)12-21(30)27-22-24(31)28-23(26(32)33)20(13-36-25(22)28)37-17-9-7-15(8-10-17)18-6-3-11-34-18/h1-11,14,22,25H,12-13H2,(H,27,30)(H,32,33)/t22-,25+/m1/s1
InChIKeySGRGMQCRURDYEX-RDGATRHJSA-N
MW536.59 g/mol
LogP3.51
Rot. Bonds9

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

(6S,7R)-7-[[2-(2-formyloxyphenyl)acetyl]amino]-3-[4-(furan-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22868859) has the molecular formula C26H20N2O7S2 and a molecular weight of 536.59 g/mol. Its IUPAC name is (6S,7R)-7-[[2-(2-formyloxyphenyl)acetyl]amino]-3-[4-(furan-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S,7R)-7-[[2-(2-formyloxyphenyl)acetyl]amino]-3-[4-(furan-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID22868859
Molecular FormulaC26H20N2O7S2
Molecular Weight536.59 g/mol
Exact Mass536.07
IUPAC Name(6S,7R)-7-[[2-(2-formyloxyphenyl)acetyl]amino]-3-[4-(furan-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=COc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3ccc(-c4ccco4)cc3)CS[C@@H]12
InChIInChI=1S/C26H20N2O7S2/c29-14-35-19-5-2-1-4-16(19)12-21(30)27-22-24(31)28-23(26(32)33)20(13-36-25(22)28)37-17-9-7-15(8-10-17)18-6-3-11-34-18/h1-11,14,22,25H,12-13H2,(H,27,30)(H,32,33)/t22-,25+/m1/s1
InChIKeySGRGMQCRURDYEX-RDGATRHJSA-N
XLogP3.51
TPSA126.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.59
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (6S,7R)-7-[[2-(2-formyloxyphenyl)acetyl]amino]-3-[4-(furan-2-yl)phenyl]sulfanyl-8-oxo-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)-7-[[2-(2-formyloxyphenyl)acetyl]amino]-3-[4-(furan-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S,7R)-7-[[2-(2-formyloxyphenyl)acetyl]amino]-3-[4-(furan-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22868859) is (6S,7R)-7-[[2-(2-formyloxyphenyl)acetyl]amino]-3-[4-(furan-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S,7R)-7-[[2-(2-formyloxyphenyl)acetyl]amino]-3-[4-(furan-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S,7R)-7-[[2-(2-formyloxyphenyl)acetyl]amino]-3-[4-(furan-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=COc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3ccc(-c4ccco4)cc3)CS[C@@H]12.
What is the InChIKey of (6S,7R)-7-[[2-(2-formyloxyphenyl)acetyl]amino]-3-[4-(furan-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is SGRGMQCRURDYEX-RDGATRHJSA-N. The full InChI is InChI=1S/C26H20N2O7S2/c29-14-35-19-5-2-1-4-16(19)12-21(30)27-22-24(31)28-23(26(32)33)20(13-36-25(22)28)37-17-9-7-15(8-10-17)18-6-3-11-34-18/h1-11,14,22,25H,12-13H2,(H,27,30)(H,32,33)/t22-,25+/m1/s1.
What are the key properties of (6S,7R)-7-[[2-(2-formyloxyphenyl)acetyl]amino]-3-[4-(furan-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S,7R)-7-[[2-(2-formyloxyphenyl)acetyl]amino]-3-[4-(furan-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 536.59 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-7-[[2-(2-formyloxyphenyl)acetyl]amino]-3-[4-(furan-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22868859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).