(6R)-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-3-phenyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C19H18N2O5S — CID 70632508

IUPAC(6R)-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-3-phenyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESO=C(Cc1ccco1)NC1C(=O)N2CC(C(=O)O)(c3ccccc3)CS[C@H]12
InChIInChI=1S/C19H18N2O5S/c22-14(9-13-7-4-8-26-13)20-15-16(23)21-10-19(18(24)25,11-27-17(15)21)12-5-2-1-3-6-12/h1-8,15,17H,9-11H2,(H,20,22)(H,24,25)/t15?,17-,19?/m1/s1
InChIKeyRSTJQSXMJWRXAF-URSIVYNOSA-N
MW386.43 g/mol
LogP1.24
Rot. Bonds5

About (6R)-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-3-phenyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-3-phenyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 70632508) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is (6R)-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-3-phenyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-3-phenyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID70632508
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Name(6R)-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-3-phenyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESO=C(Cc1ccco1)NC1C(=O)N2CC(C(=O)O)(c3ccccc3)CS[C@H]12
InChIInChI=1S/C19H18N2O5S/c22-14(9-13-7-4-8-26-13)20-15-16(23)21-10-19(18(24)25,11-27-17(15)21)12-5-2-1-3-6-12/h1-8,15,17H,9-11H2,(H,20,22)(H,24,25)/t15?,17-,19?/m1/s1
InChIKeyRSTJQSXMJWRXAF-URSIVYNOSA-N
XLogP1.24
TPSA99.85 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 ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-3-phenyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (6R)-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-3-phenyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 70632508) is (6R)-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-3-phenyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (6R)-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-3-phenyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (6R)-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-3-phenyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is O=C(Cc1ccco1)NC1C(=O)N2CC(C(=O)O)(c3ccccc3)CS[C@H]12.
What is the InChIKey of (6R)-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-3-phenyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is RSTJQSXMJWRXAF-URSIVYNOSA-N. The full InChI is InChI=1S/C19H18N2O5S/c22-14(9-13-7-4-8-26-13)20-15-16(23)21-10-19(18(24)25,11-27-17(15)21)12-5-2-1-3-6-12/h1-8,15,17H,9-11H2,(H,20,22)(H,24,25)/t15?,17-,19?/m1/s1.
What are the key properties of (6R)-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-3-phenyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R)-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-3-phenyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 386.43 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-3-phenyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 70632508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).