benzhydryl (6S,7R)-7-amino-3-[(Z)-3-(ethylamino)-3-oxoprop-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C25H25N3O4S2 — CID 70378200

About benzhydryl (6S,7R)-7-amino-3-[(Z)-3-(ethylamino)-3-oxoprop-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6S,7R)-7-amino-3-[(Z)-3-(ethylamino)-3-oxoprop-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70378200) has the molecular formula C25H25N3O4S2 and a molecular weight of 495.63 g/mol. Its IUPAC name is benzhydryl (6S,7R)-7-amino-3-[(Z)-3-(ethylamino)-3-oxoprop-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6S,7R)-7-amino-3-[(Z)-3-(ethylamino)-3-oxoprop-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70378200
• Molecular Formula: C25H25N3O4S2
• Molecular Weight: 495.63 g/mol
• Exact Mass: 495.13
• IUPAC Name: benzhydryl (6S,7R)-7-amino-3-[(Z)-3-(ethylamino)-3-oxoprop-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCNC(=O)/C=C\SC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](N)[C@@H]2SC1
• InChI: InChI=1S/C25H25N3O4S2/c1-2-27-19(29)13-14-33-18-15-34-24-20(26)23(30)28(24)21(18)25(31)32-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-14,20,22,24H,2,15,26H2,1H3,(H,27,29)/b14-13-/t20-,24+/m1/s1
• InChIKey: NZOHWCUEOJANJI-BLSRYCEMSA-N
• XLogP: 3.16
• TPSA: 101.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.63
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6S,7R)-7-amino-3-[(Z)-3-(ethylamino)-3-oxoprop-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6S,7R)-7-amino-3-[(Z)-3-(ethylamino)-3-oxoprop-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70378200) is benzhydryl (6S,7R)-7-amino-3-[(Z)-3-(ethylamino)-3-oxoprop-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6S,7R)-7-amino-3-[(Z)-3-(ethylamino)-3-oxoprop-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6S,7R)-7-amino-3-[(Z)-3-(ethylamino)-3-oxoprop-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCNC(=O)/C=C\SC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](N)[C@@H]2SC1.

What is the InChIKey of benzhydryl (6S,7R)-7-amino-3-[(Z)-3-(ethylamino)-3-oxoprop-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is NZOHWCUEOJANJI-BLSRYCEMSA-N. The full InChI is InChI=1S/C25H25N3O4S2/c1-2-27-19(29)13-14-33-18-15-34-24-20(26)23(30)28(24)21(18)25(31)32-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-14,20,22,24H,2,15,26H2,1H3,(H,27,29)/b14-13-/t20-,24+/m1/s1.

What are the key properties of benzhydryl (6S,7R)-7-amino-3-[(Z)-3-(ethylamino)-3-oxoprop-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6S,7R)-7-amino-3-[(Z)-3-(ethylamino)-3-oxoprop-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 495.63 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6S,7R)-7-amino-3-[(Z)-3-(ethylamino)-3-oxoprop-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70378200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).