9H-fluoren-9-ylmethyl N-[[5-tert-butyl-2-(2-formylphenyl)sulfanylphenyl]methyl]carbamate

C33H31NO3S — CID 129078876

IUPAC9H-fluoren-9-ylmethyl N-[[5-tert-butyl-2-(2-formylphenyl)sulfanylphenyl]methyl]carbamate
SMILESCC(C)(C)c1ccc(Sc2ccccc2C=O)c(CNC(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C33H31NO3S/c1-33(2,3)24-16-17-31(38-30-15-9-4-10-22(30)20-35)23(18-24)19-34-32(36)37-21-29-27-13-7-5-11-25(27)26-12-6-8-14-28(26)29/h4-18,20,29H,19,21H2,1-3H3,(H,34,36)
InChIKeyCGBHCHZPMBLCDD-UHFFFAOYSA-N
MW521.68 g/mol
LogP7.99
Rot. Bonds7

About 9H-fluoren-9-ylmethyl N-[[5-tert-butyl-2-(2-formylphenyl)sulfanylphenyl]methyl]carbamate

9H-fluoren-9-ylmethyl N-[[5-tert-butyl-2-(2-formylphenyl)sulfanylphenyl]methyl]carbamate (PubChem CID 129078876) has the molecular formula C33H31NO3S and a molecular weight of 521.68 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[[5-tert-butyl-2-(2-formylphenyl)sulfanylphenyl]methyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[[5-tert-butyl-2-(2-formylphenyl)sulfanylphenyl]methyl]carbamate
PubChem CID129078876
Molecular FormulaC33H31NO3S
Molecular Weight521.68 g/mol
Exact Mass521.20
IUPAC Name9H-fluoren-9-ylmethyl N-[[5-tert-butyl-2-(2-formylphenyl)sulfanylphenyl]methyl]carbamate
SMILESCC(C)(C)c1ccc(Sc2ccccc2C=O)c(CNC(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C33H31NO3S/c1-33(2,3)24-16-17-31(38-30-15-9-4-10-22(30)20-35)23(18-24)19-34-32(36)37-21-29-27-13-7-5-11-25(27)26-12-6-8-14-28(26)29/h4-18,20,29H,19,21H2,1-3H3,(H,34,36)
InChIKeyCGBHCHZPMBLCDD-UHFFFAOYSA-N
XLogP7.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.68
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9H-fluoren-9-ylmethyl N-[[5-tert-butyl-2-(2-formylphenyl)sulfanylphenyl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9H-fluoren-9-ylmethyl N-[[2-(2-formylphenyl)sulfanyl-3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 129098410
9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-formyl-4-pyridinyl)sulfanyl]-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 129078963
9H-fluoren-9-ylmethyl N-[[5-bromo-2-[(3-formyl-2-pyridinyl)sulfanyl]-3-methylphenyl]methyl]carbamate
CID 129078988
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-[[2-(2-fluoro-6-formylphenyl)thiophen-3-yl]methyl]carbamate
CID 175250368
9H-fluoren-9-ylmethyl N-[[5-bromo-2-[(3-formyl-2-pyridinyl)sulfanyl]-3-(trifluoromethyl)phenyl]methyl]carbamate
CID 129079178
4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 118340093
9H-fluoren-9-ylmethyl N-[[3-chloro-2-[2-(hydroxymethyl)phenyl]sulfanyl-5-methoxyphenyl]methyl]carbamate
CID 129079536
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-[(2,4-dimethoxyphenyl)methyl]carbamate
CID 57188934
Se-(2-formylphenyl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropaneselenoate
CID 140685282
9H-fluoren-9-ylmethyl N-[4-(2-formylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171886250

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[[5-tert-butyl-2-(2-formylphenyl)sulfanylphenyl]methyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[[5-tert-butyl-2-(2-formylphenyl)sulfanylphenyl]methyl]carbamate (CID 129078876) is 9H-fluoren-9-ylmethyl N-[[5-tert-butyl-2-(2-formylphenyl)sulfanylphenyl]methyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[[5-tert-butyl-2-(2-formylphenyl)sulfanylphenyl]methyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[[5-tert-butyl-2-(2-formylphenyl)sulfanylphenyl]methyl]carbamate is CC(C)(C)c1ccc(Sc2ccccc2C=O)c(CNC(=O)OCC2c3ccccc3-c3ccccc32)c1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[[5-tert-butyl-2-(2-formylphenyl)sulfanylphenyl]methyl]carbamate?
The InChIKey is CGBHCHZPMBLCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31NO3S/c1-33(2,3)24-16-17-31(38-30-15-9-4-10-22(30)20-35)23(18-24)19-34-32(36)37-21-29-27-13-7-5-11-25(27)26-12-6-8-14-28(26)29/h4-18,20,29H,19,21H2,1-3H3,(H,34,36).
What are the key properties of 9H-fluoren-9-ylmethyl N-[[5-tert-butyl-2-(2-formylphenyl)sulfanylphenyl]methyl]carbamate?
9H-fluoren-9-ylmethyl N-[[5-tert-butyl-2-(2-formylphenyl)sulfanylphenyl]methyl]carbamate has a molecular weight of 521.68 g/mol, XLogP of 7.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[[5-tert-butyl-2-(2-formylphenyl)sulfanylphenyl]methyl]carbamate is sourced from PubChem (CID 129078876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).