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

C22H20ClFN4O2S — CID 135546914

IUPACN-(2-chlorophenyl)-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)Nc1ccccc1Cl
InChIInChI=1S/C22H20ClFN4O2S/c23-17-3-1-2-4-19(17)25-20(29)13-31-22-26-18-9-10-28(12-16(18)21(30)27-22)11-14-5-7-15(24)8-6-14/h1-8H,9-13H2,(H,25,29)(H,26,27,30)
InChIKeyQDGJAHSWESCEKF-UHFFFAOYSA-N
MW458.95 g/mol
LogP3.85
Rot. Bonds6

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

N-(2-chlorophenyl)-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 135546914) has the molecular formula C22H20ClFN4O2S and a molecular weight of 458.95 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID135546914
Molecular FormulaC22H20ClFN4O2S
Molecular Weight458.95 g/mol
Exact Mass458.10
IUPAC NameN-(2-chlorophenyl)-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)Nc1ccccc1Cl
InChIInChI=1S/C22H20ClFN4O2S/c23-17-3-1-2-4-19(17)25-20(29)13-31-22-26-18-9-10-28(12-16(18)21(30)27-22)11-14-5-7-15(24)8-6-14/h1-8H,9-13H2,(H,25,29)(H,26,27,30)
InChIKeyQDGJAHSWESCEKF-UHFFFAOYSA-N
XLogP3.85
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-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-(2-chlorophenyl)-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 135546914) is N-(2-chlorophenyl)-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-(2-chlorophenyl)-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-(2-chlorophenyl)-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)Nc1ccccc1Cl.
What is the InChIKey of N-(2-chlorophenyl)-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is QDGJAHSWESCEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O2S/c23-17-3-1-2-4-19(17)25-20(29)13-31-22-26-18-9-10-28(12-16(18)21(30)27-22)11-14-5-7-15(24)8-6-14/h1-8H,9-13H2,(H,25,29)(H,26,27,30).
What are the key properties of N-(2-chlorophenyl)-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-(2-chlorophenyl)-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 458.95 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-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 135546914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).