(7R)-3-[(E)-3-(4-amino-2-methylpyrimidin-1-ium-1-yl)sulfanylprop-1-enyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C23H22Cl2N5O4S3+ — CID 10169087

About (7R)-3-[(E)-3-(4-amino-2-methylpyrimidin-1-ium-1-yl)sulfanylprop-1-enyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(7R)-3-[(E)-3-(4-amino-2-methylpyrimidin-1-ium-1-yl)sulfanylprop-1-enyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 10169087) has the molecular formula C23H22Cl2N5O4S3+ and a molecular weight of 599.57 g/mol. Its IUPAC name is (7R)-3-[(E)-3-(4-amino-2-methylpyrimidin-1-ium-1-yl)sulfanylprop-1-enyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (7R)-3-[(E)-3-(4-amino-2-methylpyrimidin-1-ium-1-yl)sulfanylprop-1-enyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 10169087
• Molecular Formula: C23H22Cl2N5O4S3+
• Molecular Weight: 599.57 g/mol
• Exact Mass: 598.02
• IUPAC Name: (7R)-3-[(E)-3-(4-amino-2-methylpyrimidin-1-ium-1-yl)sulfanylprop-1-enyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cc1nc(N)cc[n+]1SC/C=C/C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3cc(Cl)ccc3Cl)C2SC1
• InChI: InChI=1S/C23H21Cl2N5O4S3/c1-12-27-17(26)6-7-29(12)37-8-2-3-13-10-36-22-19(21(32)30(22)20(13)23(33)34)28-18(31)11-35-16-9-14(24)4-5-15(16)25/h2-7,9,19,22,26H,8,10-11H2,1H3,(H2,28,31,33,34)/p+1/b3-2+/t19-,22?/m1/s1
• InChIKey: MKWBNOHNEGNMTK-GUZZRSAXSA-O
• XLogP: 3.15
• TPSA: 129.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.57
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7R)-3-[(E)-3-(4-amino-2-methylpyrimidin-1-ium-1-yl)sulfanylprop-1-enyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (7R)-3-[(E)-3-(4-amino-2-methylpyrimidin-1-ium-1-yl)sulfanylprop-1-enyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 10169087) is (7R)-3-[(E)-3-(4-amino-2-methylpyrimidin-1-ium-1-yl)sulfanylprop-1-enyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (7R)-3-[(E)-3-(4-amino-2-methylpyrimidin-1-ium-1-yl)sulfanylprop-1-enyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (7R)-3-[(E)-3-(4-amino-2-methylpyrimidin-1-ium-1-yl)sulfanylprop-1-enyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1nc(N)cc[n+]1SC/C=C/C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3cc(Cl)ccc3Cl)C2SC1.

What is the InChIKey of (7R)-3-[(E)-3-(4-amino-2-methylpyrimidin-1-ium-1-yl)sulfanylprop-1-enyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is MKWBNOHNEGNMTK-GUZZRSAXSA-O. The full InChI is InChI=1S/C23H21Cl2N5O4S3/c1-12-27-17(26)6-7-29(12)37-8-2-3-13-10-36-22-19(21(32)30(22)20(13)23(33)34)28-18(31)11-35-16-9-14(24)4-5-15(16)25/h2-7,9,19,22,26H,8,10-11H2,1H3,(H2,28,31,33,34)/p+1/b3-2+/t19-,22?/m1/s1.

What are the key properties of (7R)-3-[(E)-3-(4-amino-2-methylpyrimidin-1-ium-1-yl)sulfanylprop-1-enyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(7R)-3-[(E)-3-(4-amino-2-methylpyrimidin-1-ium-1-yl)sulfanylprop-1-enyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 599.57 g/mol, XLogP of 3.15, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-3-[(E)-3-(4-amino-2-methylpyrimidin-1-ium-1-yl)sulfanylprop-1-enyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 10169087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).