(7R)-7-[[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C23H24N7O4S2+ — CID 57218515

About (7R)-7-[[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(7R)-7-[[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57218515) has the molecular formula C23H24N7O4S2+ and a molecular weight of 526.62 g/mol. Its IUPAC name is (7R)-7-[[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (7R)-7-[[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 57218515
• Molecular Formula: C23H24N7O4S2+
• Molecular Weight: 526.62 g/mol
• Exact Mass: 526.13
• IUPAC Name: (7R)-7-[[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: COc1ccc(C[n+]2ccc(N[C@@H]3C(=O)N4C(C(=O)O)=C(CSc5nnnn5C)CSC34)cc2)cc1
• InChI: InChI=1S/C23H23N7O4S2/c1-28-23(25-26-27-28)36-13-15-12-35-21-18(20(31)30(21)19(15)22(32)33)24-16-7-9-29(10-8-16)11-14-3-5-17(34-2)6-4-14/h3-10,18,21H,11-13H2,1-2H3,(H,32,33)/p+1/t18-,21?/m1/s1
• InChIKey: DKRCQKOUMJRYKZ-ITUIMRKVSA-O
• XLogP: 1.38
• TPSA: 126.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.62
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7R)-7-[[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (7R)-7-[[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57218515) is (7R)-7-[[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (7R)-7-[[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (7R)-7-[[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COc1ccc(C[n+]2ccc(N[C@@H]3C(=O)N4C(C(=O)O)=C(CSc5nnnn5C)CSC34)cc2)cc1.

What is the InChIKey of (7R)-7-[[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is DKRCQKOUMJRYKZ-ITUIMRKVSA-O. The full InChI is InChI=1S/C23H23N7O4S2/c1-28-23(25-26-27-28)36-13-15-12-35-21-18(20(31)30(21)19(15)22(32)33)24-16-7-9-29(10-8-16)11-14-3-5-17(34-2)6-4-14/h3-10,18,21H,11-13H2,1-2H3,(H,32,33)/p+1/t18-,21?/m1/s1.

What are the key properties of (7R)-7-[[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(7R)-7-[[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 526.62 g/mol, XLogP of 1.38, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-[[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57218515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).