benzyl N-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-oxo-phenyl-λ6-sulfanylidene]carbamate

C20H18ClN3O3S2 — CID 162396771

IUPACbenzyl N-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-oxo-phenyl-λ6-sulfanylidene]carbamate
SMILESCSc1nc(Cl)cc(CS(=O)(=NC(=O)OCc2ccccc2)c2ccccc2)n1
InChIInChI=1S/C20H18ClN3O3S2/c1-28-19-22-16(12-18(21)23-19)14-29(26,17-10-6-3-7-11-17)24-20(25)27-13-15-8-4-2-5-9-15/h2-12H,13-14H2,1H3
InChIKeyBIOZZAUGVNRSLW-UHFFFAOYSA-N
MW447.97 g/mol
LogP5.22
Rot. Bonds6

About benzyl N-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-oxo-phenyl-λ6-sulfanylidene]carbamate

benzyl N-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-oxo-phenyl-λ6-sulfanylidene]carbamate (PubChem CID 162396771) has the molecular formula C20H18ClN3O3S2 and a molecular weight of 447.97 g/mol. Its IUPAC name is benzyl N-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-oxo-phenyl-λ6-sulfanylidene]carbamate.

Molecular Properties

Compound Namebenzyl N-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-oxo-phenyl-λ6-sulfanylidene]carbamate
PubChem CID162396771
Molecular FormulaC20H18ClN3O3S2
Molecular Weight447.97 g/mol
Exact Mass447.05
IUPAC Namebenzyl N-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-oxo-phenyl-λ6-sulfanylidene]carbamate
SMILESCSc1nc(Cl)cc(CS(=O)(=NC(=O)OCc2ccccc2)c2ccccc2)n1
InChIInChI=1S/C20H18ClN3O3S2/c1-28-19-22-16(12-18(21)23-19)14-29(26,17-10-6-3-7-11-17)24-20(25)27-13-15-8-4-2-5-9-15/h2-12H,13-14H2,1H3
InChIKeyBIOZZAUGVNRSLW-UHFFFAOYSA-N
XLogP5.22
TPSA81.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.97
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze benzyl N-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-oxo-phenyl-λ6-sulfanylidene]carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-oxo-phenyl-λ6-sulfanylidene]carbamate?
The IUPAC name of benzyl N-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-oxo-phenyl-λ6-sulfanylidene]carbamate (CID 162396771) is benzyl N-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-oxo-phenyl-λ6-sulfanylidene]carbamate.
What is the SMILES notation for benzyl N-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-oxo-phenyl-λ6-sulfanylidene]carbamate?
The canonical SMILES for benzyl N-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-oxo-phenyl-λ6-sulfanylidene]carbamate is CSc1nc(Cl)cc(CS(=O)(=NC(=O)OCc2ccccc2)c2ccccc2)n1.
What is the InChIKey of benzyl N-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-oxo-phenyl-λ6-sulfanylidene]carbamate?
The InChIKey is BIOZZAUGVNRSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3S2/c1-28-19-22-16(12-18(21)23-19)14-29(26,17-10-6-3-7-11-17)24-20(25)27-13-15-8-4-2-5-9-15/h2-12H,13-14H2,1H3.
What are the key properties of benzyl N-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-oxo-phenyl-λ6-sulfanylidene]carbamate?
benzyl N-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-oxo-phenyl-λ6-sulfanylidene]carbamate has a molecular weight of 447.97 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-oxo-phenyl-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 162396771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).