(6R,7S)-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(thiophen-2-ylmethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H20N6O6S4 — CID 70582097

About (6R,7S)-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(thiophen-2-ylmethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(thiophen-2-ylmethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70582097) has the molecular formula C18H20N6O6S4 and a molecular weight of 544.66 g/mol. Its IUPAC name is (6R,7S)-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(thiophen-2-ylmethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7S)-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(thiophen-2-ylmethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70582097
• Molecular Formula: C18H20N6O6S4
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.03
• IUPAC Name: (6R,7S)-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(thiophen-2-ylmethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO[C@@]1(NC(=O)CS(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
• InChI: InChI=1S/C18H20N6O6S4/c1-23-17(20-21-22-23)33-7-10-6-32-16-18(30-2,15(28)24(16)13(10)14(26)27)19-12(25)9-34(29)8-11-4-3-5-31-11/h3-5,16H,6-9H2,1-2H3,(H,19,25)(H,26,27)/t16-,18+,34?/m1/s1
• InChIKey: USZWNFOEGKWZRD-FUKFWGGASA-N
• XLogP: 0.03
• TPSA: 156.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.66
LogP ≤ 5	0.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(thiophen-2-ylmethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7S)-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(thiophen-2-ylmethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70582097) is (6R,7S)-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(thiophen-2-ylmethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7S)-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(thiophen-2-ylmethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7S)-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(thiophen-2-ylmethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO[C@@]1(NC(=O)CS(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21.

What is the InChIKey of (6R,7S)-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(thiophen-2-ylmethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is USZWNFOEGKWZRD-FUKFWGGASA-N. The full InChI is InChI=1S/C18H20N6O6S4/c1-23-17(20-21-22-23)33-7-10-6-32-16-18(30-2,15(28)24(16)13(10)14(26)27)19-12(25)9-34(29)8-11-4-3-5-31-11/h3-5,16H,6-9H2,1-2H3,(H,19,25)(H,26,27)/t16-,18+,34?/m1/s1.

What are the key properties of (6R,7S)-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(thiophen-2-ylmethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7S)-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(thiophen-2-ylmethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 544.66 g/mol, XLogP of 0.03, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(thiophen-2-ylmethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70582097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).