(2R,6R,7R)-7-[acetyl(thiophen-2-yl)amino]-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid

C14H14N2O4S2 — CID 22841349

IUPAC(2R,6R,7R)-7-[acetyl(thiophen-2-yl)amino]-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid
SMILESCC(=O)N(c1cccs1)[C@@H]1C(=O)N2[C@@H]1SC1(C)C[C@]21C(=O)O
InChIInChI=1S/C14H14N2O4S2/c1-7(17)15(8-4-3-5-21-8)9-10(18)16-11(9)22-13(2)6-14(13,16)12(19)20/h3-5,9,11H,6H2,1-2H3,(H,19,20)/t9-,11-,13?,14-/m1/s1
InChIKeyXIOMKEVUZPEGHK-VMGVKNCNSA-N
MW338.41 g/mol
LogP1.37
Rot. Bonds3

About (2R,6R,7R)-7-[acetyl(thiophen-2-yl)amino]-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid

(2R,6R,7R)-7-[acetyl(thiophen-2-yl)amino]-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid (PubChem CID 22841349) has the molecular formula C14H14N2O4S2 and a molecular weight of 338.41 g/mol. Its IUPAC name is (2R,6R,7R)-7-[acetyl(thiophen-2-yl)amino]-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,6R,7R)-7-[acetyl(thiophen-2-yl)amino]-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid
PubChem CID22841349
Molecular FormulaC14H14N2O4S2
Molecular Weight338.41 g/mol
Exact Mass338.04
IUPAC Name(2R,6R,7R)-7-[acetyl(thiophen-2-yl)amino]-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid
SMILESCC(=O)N(c1cccs1)[C@@H]1C(=O)N2[C@@H]1SC1(C)C[C@]21C(=O)O
InChIInChI=1S/C14H14N2O4S2/c1-7(17)15(8-4-3-5-21-8)9-10(18)16-11(9)22-13(2)6-14(13,16)12(19)20/h3-5,9,11H,6H2,1-2H3,(H,19,20)/t9-,11-,13?,14-/m1/s1
InChIKeyXIOMKEVUZPEGHK-VMGVKNCNSA-N
XLogP1.37
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R,6R,7R)-7-[acetyl(thiophen-2-yl)amino]-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,6R,7R)-7-[acetyl(thiophen-2-yl)amino]-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid?
The IUPAC name of (2R,6R,7R)-7-[acetyl(thiophen-2-yl)amino]-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid (CID 22841349) is (2R,6R,7R)-7-[acetyl(thiophen-2-yl)amino]-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid.
What is the SMILES notation for (2R,6R,7R)-7-[acetyl(thiophen-2-yl)amino]-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid?
The canonical SMILES for (2R,6R,7R)-7-[acetyl(thiophen-2-yl)amino]-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid is CC(=O)N(c1cccs1)[C@@H]1C(=O)N2[C@@H]1SC1(C)C[C@]21C(=O)O.
What is the InChIKey of (2R,6R,7R)-7-[acetyl(thiophen-2-yl)amino]-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid?
The InChIKey is XIOMKEVUZPEGHK-VMGVKNCNSA-N. The full InChI is InChI=1S/C14H14N2O4S2/c1-7(17)15(8-4-3-5-21-8)9-10(18)16-11(9)22-13(2)6-14(13,16)12(19)20/h3-5,9,11H,6H2,1-2H3,(H,19,20)/t9-,11-,13?,14-/m1/s1.
What are the key properties of (2R,6R,7R)-7-[acetyl(thiophen-2-yl)amino]-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid?
(2R,6R,7R)-7-[acetyl(thiophen-2-yl)amino]-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid has a molecular weight of 338.41 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R,7R)-7-[acetyl(thiophen-2-yl)amino]-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid is sourced from PubChem (CID 22841349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).