9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-ethenyl-2-pyridinyl)sulfanyl]-6-fluorophenyl]methyl]carbamate

C29H22ClFN2O2S — CID 129098415

IUPAC9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-ethenyl-2-pyridinyl)sulfanyl]-6-fluorophenyl]methyl]carbamate
SMILESC=Cc1cccnc1Sc1c(Cl)ccc(F)c1CNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H22ClFN2O2S/c1-2-18-8-7-15-32-28(18)36-27-23(26(31)14-13-25(27)30)16-33-29(34)35-17-24-21-11-5-3-9-19(21)20-10-4-6-12-22(20)24/h2-15,24H,1,16-17H2,(H,33,34)
InChIKeyAWZMYXHFNOPLRX-UHFFFAOYSA-N
MW517.03 g/mol
LogP7.71
Rot. Bonds7

About 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-ethenyl-2-pyridinyl)sulfanyl]-6-fluorophenyl]methyl]carbamate

9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-ethenyl-2-pyridinyl)sulfanyl]-6-fluorophenyl]methyl]carbamate (PubChem CID 129098415) has the molecular formula C29H22ClFN2O2S and a molecular weight of 517.03 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-ethenyl-2-pyridinyl)sulfanyl]-6-fluorophenyl]methyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-ethenyl-2-pyridinyl)sulfanyl]-6-fluorophenyl]methyl]carbamate
PubChem CID129098415
Molecular FormulaC29H22ClFN2O2S
Molecular Weight517.03 g/mol
Exact Mass516.11
IUPAC Name9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-ethenyl-2-pyridinyl)sulfanyl]-6-fluorophenyl]methyl]carbamate
SMILESC=Cc1cccnc1Sc1c(Cl)ccc(F)c1CNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H22ClFN2O2S/c1-2-18-8-7-15-32-28(18)36-27-23(26(31)14-13-25(27)30)16-33-29(34)35-17-24-21-11-5-3-9-19(21)20-10-4-6-12-22(20)24/h2-15,24H,1,16-17H2,(H,33,34)
InChIKeyAWZMYXHFNOPLRX-UHFFFAOYSA-N
XLogP7.71
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.03
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-ethenyl-2-pyridinyl)sulfanyl]-6-fluorophenyl]methyl]carbamate with MolForge

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Related Compounds

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-5-(2-chloro-4-pyridinyl)-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate
CID 129078947
9H-fluoren-9-ylmethyl N-[[3-chloro-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]-6-morpholin-4-ylphenyl]methyl]carbamate
CID 129079152
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-2-[(3-formyl-2-pyridinyl)sulfanyl]-3-(trifluoromethyl)phenyl]methyl]carbamate
CID 129079178
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-[[3-chloro-2-[(3-formyl-2-pyridinyl)sulfanyl]-5-pyrrol-1-id-3-ylphenyl]methyl]carbamate
CID 145301734
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-formyl-2-pyridinyl)sulfanyl]-5-(2-iminoethanimidoyl)phenyl]methyl]carbamate
CID 139549291
9H-fluoren-9-ylmethyl N-[3-(2-fluoro-3-pyridinyl)prop-2-enyl]carbamate
CID 169469006
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-(hydroxymethyl)pyrazin-2-yl]sulfanyl-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 129079419

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-ethenyl-2-pyridinyl)sulfanyl]-6-fluorophenyl]methyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-ethenyl-2-pyridinyl)sulfanyl]-6-fluorophenyl]methyl]carbamate (CID 129098415) is 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-ethenyl-2-pyridinyl)sulfanyl]-6-fluorophenyl]methyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-ethenyl-2-pyridinyl)sulfanyl]-6-fluorophenyl]methyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-ethenyl-2-pyridinyl)sulfanyl]-6-fluorophenyl]methyl]carbamate is C=Cc1cccnc1Sc1c(Cl)ccc(F)c1CNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-ethenyl-2-pyridinyl)sulfanyl]-6-fluorophenyl]methyl]carbamate?
The InChIKey is AWZMYXHFNOPLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClFN2O2S/c1-2-18-8-7-15-32-28(18)36-27-23(26(31)14-13-25(27)30)16-33-29(34)35-17-24-21-11-5-3-9-19(21)20-10-4-6-12-22(20)24/h2-15,24H,1,16-17H2,(H,33,34).
What are the key properties of 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-ethenyl-2-pyridinyl)sulfanyl]-6-fluorophenyl]methyl]carbamate?
9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-ethenyl-2-pyridinyl)sulfanyl]-6-fluorophenyl]methyl]carbamate has a molecular weight of 517.03 g/mol, XLogP of 7.71, 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-[[3-chloro-2-[(3-ethenyl-2-pyridinyl)sulfanyl]-6-fluorophenyl]methyl]carbamate is sourced from PubChem (CID 129098415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).