(6R,7R)-3-[(1-methyl-2-oxopyrimidin-4-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H18N4O5S3 — CID 70547052

About (6R,7R)-3-[(1-methyl-2-oxopyrimidin-4-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-[(1-methyl-2-oxopyrimidin-4-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70547052) has the molecular formula C19H18N4O5S3 and a molecular weight of 478.58 g/mol. Its IUPAC name is (6R,7R)-3-[(1-methyl-2-oxopyrimidin-4-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-[(1-methyl-2-oxopyrimidin-4-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70547052
• Molecular Formula: C19H18N4O5S3
• Molecular Weight: 478.58 g/mol
• Exact Mass: 478.04
• IUPAC Name: (6R,7R)-3-[(1-methyl-2-oxopyrimidin-4-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cn1ccc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cc4cccs4)[C@H]3SC2)nc1=O
• InChI: InChI=1S/C19H18N4O5S3/c1-22-5-4-13(21-19(22)28)30-8-10-9-31-17-14(16(25)23(17)15(10)18(26)27)20-12(24)7-11-3-2-6-29-11/h2-6,14,17H,7-9H2,1H3,(H,20,24)(H,26,27)/t14-,17-/m1/s1
• InChIKey: MKWTZCWMNNGQGC-RHSMWYFYSA-N
• XLogP: 0.92
• TPSA: 121.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.58
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-[(1-methyl-2-oxopyrimidin-4-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-[(1-methyl-2-oxopyrimidin-4-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70547052) is (6R,7R)-3-[(1-methyl-2-oxopyrimidin-4-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-3-[(1-methyl-2-oxopyrimidin-4-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-[(1-methyl-2-oxopyrimidin-4-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cn1ccc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cc4cccs4)[C@H]3SC2)nc1=O.

What is the InChIKey of (6R,7R)-3-[(1-methyl-2-oxopyrimidin-4-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is MKWTZCWMNNGQGC-RHSMWYFYSA-N. The full InChI is InChI=1S/C19H18N4O5S3/c1-22-5-4-13(21-19(22)28)30-8-10-9-31-17-14(16(25)23(17)15(10)18(26)27)20-12(24)7-11-3-2-6-29-11/h2-6,14,17H,7-9H2,1H3,(H,20,24)(H,26,27)/t14-,17-/m1/s1.

What are the key properties of (6R,7R)-3-[(1-methyl-2-oxopyrimidin-4-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-[(1-methyl-2-oxopyrimidin-4-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 478.58 g/mol, XLogP of 0.92, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[(1-methyl-2-oxopyrimidin-4-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70547052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).