N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[(4S)-5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide

C22H19ClFN3O3S — CID 2139859

IUPACN-(4-chloro-2-methoxy-5-methylphenyl)-2-[[(4S)-5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)CSC1=C(C#N)[C@H](c2ccccc2F)CC(=O)N1
InChIInChI=1S/C22H19ClFN3O3S/c1-12-7-18(19(30-2)9-16(12)23)26-21(29)11-31-22-15(10-25)14(8-20(28)27-22)13-5-3-4-6-17(13)24/h3-7,9,14H,8,11H2,1-2H3,(H,26,29)(H,27,28)/t14-/m0/s1
InChIKeyZKYYTOCNGFFQGM-AWEZNQCLSA-N
MW459.93 g/mol
LogP4.51
Rot. Bonds6

About N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[(4S)-5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide

N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[(4S)-5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide (PubChem CID 2139859) has the molecular formula C22H19ClFN3O3S and a molecular weight of 459.93 g/mol. Its IUPAC name is N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[(4S)-5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chloro-2-methoxy-5-methylphenyl)-2-[[(4S)-5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
PubChem CID2139859
Molecular FormulaC22H19ClFN3O3S
Molecular Weight459.93 g/mol
Exact Mass459.08
IUPAC NameN-(4-chloro-2-methoxy-5-methylphenyl)-2-[[(4S)-5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)CSC1=C(C#N)[C@H](c2ccccc2F)CC(=O)N1
InChIInChI=1S/C22H19ClFN3O3S/c1-12-7-18(19(30-2)9-16(12)23)26-21(29)11-31-22-15(10-25)14(8-20(28)27-22)13-5-3-4-6-17(13)24/h3-7,9,14H,8,11H2,1-2H3,(H,26,29)(H,27,28)/t14-/m0/s1
InChIKeyZKYYTOCNGFFQGM-AWEZNQCLSA-N
XLogP4.51
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[(4S)-5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[(4S)-5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[(4S)-5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide (CID 2139859) is N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[(4S)-5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[(4S)-5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[(4S)-5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide is COc1cc(Cl)c(C)cc1NC(=O)CSC1=C(C#N)[C@H](c2ccccc2F)CC(=O)N1.
What is the InChIKey of N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[(4S)-5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
The InChIKey is ZKYYTOCNGFFQGM-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H19ClFN3O3S/c1-12-7-18(19(30-2)9-16(12)23)26-21(29)11-31-22-15(10-25)14(8-20(28)27-22)13-5-3-4-6-17(13)24/h3-7,9,14H,8,11H2,1-2H3,(H,26,29)(H,27,28)/t14-/m0/s1.
What are the key properties of N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[(4S)-5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[(4S)-5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide has a molecular weight of 459.93 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[(4S)-5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 2139859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).