N-[(4-chlorophenyl)methyl]-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide

C23H22ClFN4O2S — CID 135631371

IUPACN-[(4-chlorophenyl)methyl]-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc2c(c(=O)[nH]1)CN(Cc1ccc(F)cc1)CC2)NCc1ccc(Cl)cc1
InChIInChI=1S/C23H22ClFN4O2S/c24-17-5-1-15(2-6-17)11-26-21(30)14-32-23-27-20-9-10-29(13-19(20)22(31)28-23)12-16-3-7-18(25)8-4-16/h1-8H,9-14H2,(H,26,30)(H,27,28,31)
InChIKeyFLSAGUQVMHFIKW-UHFFFAOYSA-N
MW472.97 g/mol
LogP3.53
Rot. Bonds7

About N-[(4-chlorophenyl)methyl]-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide

N-[(4-chlorophenyl)methyl]-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 135631371) has the molecular formula C23H22ClFN4O2S and a molecular weight of 472.97 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID135631371
Molecular FormulaC23H22ClFN4O2S
Molecular Weight472.97 g/mol
Exact Mass472.11
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc2c(c(=O)[nH]1)CN(Cc1ccc(F)cc1)CC2)NCc1ccc(Cl)cc1
InChIInChI=1S/C23H22ClFN4O2S/c24-17-5-1-15(2-6-17)11-26-21(30)14-32-23-27-20-9-10-29(13-19(20)22(31)28-23)12-16-3-7-18(25)8-4-16/h1-8H,9-14H2,(H,26,30)(H,27,28,31)
InChIKeyFLSAGUQVMHFIKW-UHFFFAOYSA-N
XLogP3.53
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.97
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 135631371) is N-[(4-chlorophenyl)methyl]-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide is O=C(CSc1nc2c(c(=O)[nH]1)CN(Cc1ccc(F)cc1)CC2)NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is FLSAGUQVMHFIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN4O2S/c24-17-5-1-15(2-6-17)11-26-21(30)14-32-23-27-20-9-10-29(13-19(20)22(31)28-23)12-16-3-7-18(25)8-4-16/h1-8H,9-14H2,(H,26,30)(H,27,28,31).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-[(4-chlorophenyl)methyl]-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 472.97 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 135631371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).