9H-fluoren-9-ylmethyl N-[[5-bromo-2-[(3-formyl-2-pyridinyl)sulfanyl]-3-methylphenyl]methyl]carbamate

C29H23BrN2O3S — CID 129078988

IUPAC9H-fluoren-9-ylmethyl N-[[5-bromo-2-[(3-formyl-2-pyridinyl)sulfanyl]-3-methylphenyl]methyl]carbamate
SMILESCc1cc(Br)cc(CNC(=O)OCC2c3ccccc3-c3ccccc32)c1Sc1ncccc1C=O
InChIInChI=1S/C29H23BrN2O3S/c1-18-13-21(30)14-20(27(18)36-28-19(16-33)7-6-12-31-28)15-32-29(34)35-17-26-24-10-4-2-8-22(24)23-9-3-5-11-25(23)26/h2-14,16,26H,15,17H2,1H3,(H,32,34)
InChIKeyFGPHYPWYXMDFPG-UHFFFAOYSA-N
MW559.49 g/mol
LogP7.15
Rot. Bonds7

About 9H-fluoren-9-ylmethyl N-[[5-bromo-2-[(3-formyl-2-pyridinyl)sulfanyl]-3-methylphenyl]methyl]carbamate

9H-fluoren-9-ylmethyl N-[[5-bromo-2-[(3-formyl-2-pyridinyl)sulfanyl]-3-methylphenyl]methyl]carbamate (PubChem CID 129078988) has the molecular formula C29H23BrN2O3S and a molecular weight of 559.49 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[[5-bromo-2-[(3-formyl-2-pyridinyl)sulfanyl]-3-methylphenyl]methyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[[5-bromo-2-[(3-formyl-2-pyridinyl)sulfanyl]-3-methylphenyl]methyl]carbamate
PubChem CID129078988
Molecular FormulaC29H23BrN2O3S
Molecular Weight559.49 g/mol
Exact Mass558.06
IUPAC Name9H-fluoren-9-ylmethyl N-[[5-bromo-2-[(3-formyl-2-pyridinyl)sulfanyl]-3-methylphenyl]methyl]carbamate
SMILESCc1cc(Br)cc(CNC(=O)OCC2c3ccccc3-c3ccccc32)c1Sc1ncccc1C=O
InChIInChI=1S/C29H23BrN2O3S/c1-18-13-21(30)14-20(27(18)36-28-19(16-33)7-6-12-31-28)15-32-29(34)35-17-26-24-10-4-2-8-22(24)23-9-3-5-11-25(23)26/h2-14,16,26H,15,17H2,1H3,(H,32,34)
InChIKeyFGPHYPWYXMDFPG-UHFFFAOYSA-N
XLogP7.15
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.49
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 9H-fluoren-9-ylmethyl N-[[5-bromo-2-[(3-formyl-2-pyridinyl)sulfanyl]-3-methylphenyl]methyl]carbamate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl N-[[5-bromo-3-(difluoromethyl)-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate
CID 145301749
9H-fluoren-9-ylmethyl N-[[5-bromo-2-[(3-formyl-2-pyridinyl)sulfanyl]-3-(trifluoromethyl)phenyl]methyl]carbamate
CID 129079178
9H-fluoren-9-ylmethyl N-[[3-chloro-5-(2-chloro-4-pyridinyl)-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate
CID 129078947
9H-fluoren-9-ylmethyl N-[[3,6-difluoro-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate
CID 129079197
9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-formyl-2-pyridinyl)sulfanyl]-5-(2-iminoethanimidoyl)phenyl]methyl]carbamate
CID 139549291
9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-formyl-2-pyridinyl)sulfanyl]-5-pyrrol-1-id-3-ylphenyl]methyl]carbamate
CID 145301734
9H-fluoren-9-ylmethyl N-[[2-(2-formylphenyl)sulfanyl-3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 129098410
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
9H-fluoren-9-ylmethyl N-[[3-chloro-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]-5-(2-methyl-4-pyridinyl)phenyl]methyl]carbamate
CID 129079038
9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-ethenyl-2-pyridinyl)sulfanyl]-6-fluorophenyl]methyl]carbamate
CID 129098415
9H-fluoren-9-ylmethyl N-[[5-tert-butyl-2-(2-formylphenyl)sulfanylphenyl]methyl]carbamate
CID 129078876
9H-fluoren-9-ylmethyl N-[4-(3-formyl-2-pyridinyl)but-3-enyl]carbamate
CID 170492007

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[[5-bromo-2-[(3-formyl-2-pyridinyl)sulfanyl]-3-methylphenyl]methyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[[5-bromo-2-[(3-formyl-2-pyridinyl)sulfanyl]-3-methylphenyl]methyl]carbamate (CID 129078988) is 9H-fluoren-9-ylmethyl N-[[5-bromo-2-[(3-formyl-2-pyridinyl)sulfanyl]-3-methylphenyl]methyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[[5-bromo-2-[(3-formyl-2-pyridinyl)sulfanyl]-3-methylphenyl]methyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[[5-bromo-2-[(3-formyl-2-pyridinyl)sulfanyl]-3-methylphenyl]methyl]carbamate is Cc1cc(Br)cc(CNC(=O)OCC2c3ccccc3-c3ccccc32)c1Sc1ncccc1C=O.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[[5-bromo-2-[(3-formyl-2-pyridinyl)sulfanyl]-3-methylphenyl]methyl]carbamate?
The InChIKey is FGPHYPWYXMDFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23BrN2O3S/c1-18-13-21(30)14-20(27(18)36-28-19(16-33)7-6-12-31-28)15-32-29(34)35-17-26-24-10-4-2-8-22(24)23-9-3-5-11-25(23)26/h2-14,16,26H,15,17H2,1H3,(H,32,34).
What are the key properties of 9H-fluoren-9-ylmethyl N-[[5-bromo-2-[(3-formyl-2-pyridinyl)sulfanyl]-3-methylphenyl]methyl]carbamate?
9H-fluoren-9-ylmethyl N-[[5-bromo-2-[(3-formyl-2-pyridinyl)sulfanyl]-3-methylphenyl]methyl]carbamate has a molecular weight of 559.49 g/mol, XLogP of 7.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[[5-bromo-2-[(3-formyl-2-pyridinyl)sulfanyl]-3-methylphenyl]methyl]carbamate is sourced from PubChem (CID 129078988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).