(7R)-3-[(E)-3-(4,6-diamino-1-ethylpyrimidin-1-ium-2-yl)sulfanylprop-1-enyl]-7-[[2-[(2,6-dichloro-4-pyridinyl)sulfanyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C23H24Cl2N7O4S3+ — CID 10190597

About (7R)-3-[(E)-3-(4,6-diamino-1-ethylpyrimidin-1-ium-2-yl)sulfanylprop-1-enyl]-7-[[2-[(2,6-dichloro-4-pyridinyl)sulfanyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(7R)-3-[(E)-3-(4,6-diamino-1-ethylpyrimidin-1-ium-2-yl)sulfanylprop-1-enyl]-7-[[2-[(2,6-dichloro-4-pyridinyl)sulfanyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 10190597) has the molecular formula C23H24Cl2N7O4S3+ and a molecular weight of 629.60 g/mol. Its IUPAC name is (7R)-3-[(E)-3-(4,6-diamino-1-ethylpyrimidin-1-ium-2-yl)sulfanylprop-1-enyl]-7-[[2-[(2,6-dichloro-4-pyridinyl)sulfanyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (7R)-3-[(E)-3-(4,6-diamino-1-ethylpyrimidin-1-ium-2-yl)sulfanylprop-1-enyl]-7-[[2-[(2,6-dichloro-4-pyridinyl)sulfanyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 10190597
• Molecular Formula: C23H24Cl2N7O4S3+
• Molecular Weight: 629.60 g/mol
• Exact Mass: 628.04
• IUPAC Name: (7R)-3-[(E)-3-(4,6-diamino-1-ethylpyrimidin-1-ium-2-yl)sulfanylprop-1-enyl]-7-[[2-[(2,6-dichloro-4-pyridinyl)sulfanyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC[n+]1c(N)cc(N)nc1SC/C=C/C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3cc(Cl)nc(Cl)c3)C2SC1
• InChI: InChI=1S/C23H23Cl2N7O4S3/c1-2-31-16(27)8-15(26)29-23(31)37-5-3-4-11-9-39-21-18(20(34)32(21)19(11)22(35)36)30-17(33)10-38-12-6-13(24)28-14(25)7-12/h3-4,6-8,18,21H,2,5,9-10H2,1H3,(H5,26,27,30,33,35,36)/p+1/b4-3+/t18-,21?/m1/s1
• InChIKey: VACBSLAGPDGJOX-PKSDIYBCSA-O
• XLogP: 2.43
• TPSA: 168.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.60
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7R)-3-[(E)-3-(4,6-diamino-1-ethylpyrimidin-1-ium-2-yl)sulfanylprop-1-enyl]-7-[[2-[(2,6-dichloro-4-pyridinyl)sulfanyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (7R)-3-[(E)-3-(4,6-diamino-1-ethylpyrimidin-1-ium-2-yl)sulfanylprop-1-enyl]-7-[[2-[(2,6-dichloro-4-pyridinyl)sulfanyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 10190597) is (7R)-3-[(E)-3-(4,6-diamino-1-ethylpyrimidin-1-ium-2-yl)sulfanylprop-1-enyl]-7-[[2-[(2,6-dichloro-4-pyridinyl)sulfanyl]acetyl]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-(4,6-diamino-1-ethylpyrimidin-1-ium-2-yl)sulfanylprop-1-enyl]-7-[[2-[(2,6-dichloro-4-pyridinyl)sulfanyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (7R)-3-[(E)-3-(4,6-diamino-1-ethylpyrimidin-1-ium-2-yl)sulfanylprop-1-enyl]-7-[[2-[(2,6-dichloro-4-pyridinyl)sulfanyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC[n+]1c(N)cc(N)nc1SC/C=C/C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3cc(Cl)nc(Cl)c3)C2SC1.

What is the InChIKey of (7R)-3-[(E)-3-(4,6-diamino-1-ethylpyrimidin-1-ium-2-yl)sulfanylprop-1-enyl]-7-[[2-[(2,6-dichloro-4-pyridinyl)sulfanyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is VACBSLAGPDGJOX-PKSDIYBCSA-O. The full InChI is InChI=1S/C23H23Cl2N7O4S3/c1-2-31-16(27)8-15(26)29-23(31)37-5-3-4-11-9-39-21-18(20(34)32(21)19(11)22(35)36)30-17(33)10-38-12-6-13(24)28-14(25)7-12/h3-4,6-8,18,21H,2,5,9-10H2,1H3,(H5,26,27,30,33,35,36)/p+1/b4-3+/t18-,21?/m1/s1.

What are the key properties of (7R)-3-[(E)-3-(4,6-diamino-1-ethylpyrimidin-1-ium-2-yl)sulfanylprop-1-enyl]-7-[[2-[(2,6-dichloro-4-pyridinyl)sulfanyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(7R)-3-[(E)-3-(4,6-diamino-1-ethylpyrimidin-1-ium-2-yl)sulfanylprop-1-enyl]-7-[[2-[(2,6-dichloro-4-pyridinyl)sulfanyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 629.60 g/mol, XLogP of 2.43, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-3-[(E)-3-(4,6-diamino-1-ethylpyrimidin-1-ium-2-yl)sulfanylprop-1-enyl]-7-[[2-[(2,6-dichloro-4-pyridinyl)sulfanyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 10190597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).