9H-fluoren-9-ylmethyl N-[[3-chloro-5-(2-chloro-4-pyridinyl)-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate

C33H23Cl2N3O3S — CID 129078947

About 9H-fluoren-9-ylmethyl N-[[3-chloro-5-(2-chloro-4-pyridinyl)-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate

9H-fluoren-9-ylmethyl N-[[3-chloro-5-(2-chloro-4-pyridinyl)-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate (PubChem CID 129078947) has the molecular formula C33H23Cl2N3O3S and a molecular weight of 612.54 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[[3-chloro-5-(2-chloro-4-pyridinyl)-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[[3-chloro-5-(2-chloro-4-pyridinyl)-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate
• PubChem CID: 129078947
• Molecular Formula: C33H23Cl2N3O3S
• Molecular Weight: 612.54 g/mol
• Exact Mass: 611.08
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[[3-chloro-5-(2-chloro-4-pyridinyl)-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate
• SMILES: O=Cc1cccnc1Sc1c(Cl)cc(-c2ccnc(Cl)c2)cc1CNC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C33H23Cl2N3O3S/c34-29-15-22(20-11-13-36-30(35)16-20)14-23(31(29)42-32-21(18-39)6-5-12-37-32)17-38-33(40)41-19-28-26-9-3-1-7-24(26)25-8-2-4-10-27(25)28/h1-16,18,28H,17,19H2,(H,38,40)
• InChIKey: QNTCNBRNUIFQPV-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 81.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.54
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[[3-chloro-5-(2-chloro-4-pyridinyl)-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[[3-chloro-5-(2-chloro-4-pyridinyl)-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate (CID 129078947) is 9H-fluoren-9-ylmethyl N-[[3-chloro-5-(2-chloro-4-pyridinyl)-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[[3-chloro-5-(2-chloro-4-pyridinyl)-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[[3-chloro-5-(2-chloro-4-pyridinyl)-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate is O=Cc1cccnc1Sc1c(Cl)cc(-c2ccnc(Cl)c2)cc1CNC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[[3-chloro-5-(2-chloro-4-pyridinyl)-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate?

The InChIKey is QNTCNBRNUIFQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23Cl2N3O3S/c34-29-15-22(20-11-13-36-30(35)16-20)14-23(31(29)42-32-21(18-39)6-5-12-37-32)17-38-33(40)41-19-28-26-9-3-1-7-24(26)25-8-2-4-10-27(25)28/h1-16,18,28H,17,19H2,(H,38,40).

What are the key properties of 9H-fluoren-9-ylmethyl N-[[3-chloro-5-(2-chloro-4-pyridinyl)-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate?

9H-fluoren-9-ylmethyl N-[[3-chloro-5-(2-chloro-4-pyridinyl)-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate has a molecular weight of 612.54 g/mol, XLogP of 8.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[[3-chloro-5-(2-chloro-4-pyridinyl)-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate is sourced from PubChem (CID 129078947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).