[[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] phenyl carbonate

C38H29ClN2O5S — CID 76562858

About [[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] phenyl carbonate

[[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] phenyl carbonate (PubChem CID 76562858) has the molecular formula C38H29ClN2O5S and a molecular weight of 661.18 g/mol. Its IUPAC name is [[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] phenyl carbonate.

Molecular Properties

• Compound Name: [[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] phenyl carbonate
• PubChem CID: 76562858
• Molecular Formula: C38H29ClN2O5S
• Molecular Weight: 661.18 g/mol
• Exact Mass: 660.15
• IUPAC Name: [[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] phenyl carbonate
• SMILES: CCn1c2ccc(C(=O)C(CCSc3ccc(Cl)cc3)=NOC(=O)Oc3ccccc3)cc2c2cc(C(=O)c3ccccc3)ccc21
• InChI: InChI=1S/C38H29ClN2O5S/c1-2-41-34-19-13-26(36(42)25-9-5-3-6-10-25)23-31(34)32-24-27(14-20-35(32)41)37(43)33(21-22-47-30-17-15-28(39)16-18-30)40-46-38(44)45-29-11-7-4-8-12-29/h3-20,23-24H,2,21-22H2,1H3
• InChIKey: ATNRUEVDFDZUTI-UHFFFAOYSA-N
• XLogP: 9.64
• TPSA: 86.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.18
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] phenyl carbonate?

The IUPAC name of [[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] phenyl carbonate (CID 76562858) is [[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] phenyl carbonate.

What is the SMILES notation for [[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] phenyl carbonate?

The canonical SMILES for [[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] phenyl carbonate is CCn1c2ccc(C(=O)C(CCSc3ccc(Cl)cc3)=NOC(=O)Oc3ccccc3)cc2c2cc(C(=O)c3ccccc3)ccc21.

What is the InChIKey of [[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] phenyl carbonate?

The InChIKey is ATNRUEVDFDZUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H29ClN2O5S/c1-2-41-34-19-13-26(36(42)25-9-5-3-6-10-25)23-31(34)32-24-27(14-20-35(32)41)37(43)33(21-22-47-30-17-15-28(39)16-18-30)40-46-38(44)45-29-11-7-4-8-12-29/h3-20,23-24H,2,21-22H2,1H3.

What are the key properties of [[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] phenyl carbonate?

[[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] phenyl carbonate has a molecular weight of 661.18 g/mol, XLogP of 9.64, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] phenyl carbonate is sourced from PubChem (CID 76562858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).