9H-fluoren-9-ylmethyl N-[[2-[(3-formyl-2-pyridinyl)sulfanyl]-3-methyl-6-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]carbamate

C34H27N3O4S — CID 145301800

About 9H-fluoren-9-ylmethyl N-[[2-[(3-formyl-2-pyridinyl)sulfanyl]-3-methyl-6-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]carbamate

9H-fluoren-9-ylmethyl N-[[2-[(3-formyl-2-pyridinyl)sulfanyl]-3-methyl-6-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]carbamate (PubChem CID 145301800) has the molecular formula C34H27N3O4S and a molecular weight of 573.67 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[[2-[(3-formyl-2-pyridinyl)sulfanyl]-3-methyl-6-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[[2-[(3-formyl-2-pyridinyl)sulfanyl]-3-methyl-6-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]carbamate
• PubChem CID: 145301800
• Molecular Formula: C34H27N3O4S
• Molecular Weight: 573.67 g/mol
• Exact Mass: 573.17
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[[2-[(3-formyl-2-pyridinyl)sulfanyl]-3-methyl-6-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]carbamate
• SMILES: Cc1ccc(-c2ccc(=O)[nH]c2)c(CNC(=O)OCC2c3ccccc3-c3ccccc32)c1Sc1ncccc1C=O
• InChI: InChI=1S/C34H27N3O4S/c1-21-12-14-24(22-13-15-31(39)36-17-22)29(32(21)42-33-23(19-38)7-6-16-35-33)18-37-34(40)41-20-30-27-10-4-2-8-25(27)26-9-3-5-11-28(26)30/h2-17,19,30H,18,20H2,1H3,(H,36,39)(H,37,40)
• InChIKey: PZSIHZJOMJSITD-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 101.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.67
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[[2-[(3-formyl-2-pyridinyl)sulfanyl]-3-methyl-6-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[[2-[(3-formyl-2-pyridinyl)sulfanyl]-3-methyl-6-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]carbamate (CID 145301800) is 9H-fluoren-9-ylmethyl N-[[2-[(3-formyl-2-pyridinyl)sulfanyl]-3-methyl-6-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[[2-[(3-formyl-2-pyridinyl)sulfanyl]-3-methyl-6-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[[2-[(3-formyl-2-pyridinyl)sulfanyl]-3-methyl-6-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]carbamate is Cc1ccc(-c2ccc(=O)[nH]c2)c(CNC(=O)OCC2c3ccccc3-c3ccccc32)c1Sc1ncccc1C=O.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[[2-[(3-formyl-2-pyridinyl)sulfanyl]-3-methyl-6-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]carbamate?

The InChIKey is PZSIHZJOMJSITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27N3O4S/c1-21-12-14-24(22-13-15-31(39)36-17-22)29(32(21)42-33-23(19-38)7-6-16-35-33)18-37-34(40)41-20-30-27-10-4-2-8-25(27)26-9-3-5-11-28(26)30/h2-17,19,30H,18,20H2,1H3,(H,36,39)(H,37,40).

What are the key properties of 9H-fluoren-9-ylmethyl N-[[2-[(3-formyl-2-pyridinyl)sulfanyl]-3-methyl-6-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]carbamate?

9H-fluoren-9-ylmethyl N-[[2-[(3-formyl-2-pyridinyl)sulfanyl]-3-methyl-6-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]carbamate has a molecular weight of 573.67 g/mol, XLogP of 6.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[[2-[(3-formyl-2-pyridinyl)sulfanyl]-3-methyl-6-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]carbamate is sourced from PubChem (CID 145301800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).