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

C24H25FN4O2S — CID 135922210

IUPACN-(3-ethylphenyl)-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCCc1cccc(NC(=O)CSc2nc3c(c(=O)[nH]2)CN(Cc2ccc(F)cc2)CC3)c1
InChIInChI=1S/C24H25FN4O2S/c1-2-16-4-3-5-19(12-16)26-22(30)15-32-24-27-21-10-11-29(14-20(21)23(31)28-24)13-17-6-8-18(25)9-7-17/h3-9,12H,2,10-11,13-15H2,1H3,(H,26,30)(H,27,28,31)
InChIKeyCQWICCXOXLPNIY-UHFFFAOYSA-N
MW452.56 g/mol
LogP3.76
Rot. Bonds7

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

N-(3-ethylphenyl)-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 135922210) has the molecular formula C24H25FN4O2S and a molecular weight of 452.56 g/mol. Its IUPAC name is N-(3-ethylphenyl)-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-ethylphenyl)-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID135922210
Molecular FormulaC24H25FN4O2S
Molecular Weight452.56 g/mol
Exact Mass452.17
IUPAC NameN-(3-ethylphenyl)-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCCc1cccc(NC(=O)CSc2nc3c(c(=O)[nH]2)CN(Cc2ccc(F)cc2)CC3)c1
InChIInChI=1S/C24H25FN4O2S/c1-2-16-4-3-5-19(12-16)26-22(30)15-32-24-27-21-10-11-29(14-20(21)23(31)28-24)13-17-6-8-18(25)9-7-17/h3-9,12H,2,10-11,13-15H2,1H3,(H,26,30)(H,27,28,31)
InChIKeyCQWICCXOXLPNIY-UHFFFAOYSA-N
XLogP3.76
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethylphenyl)-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-(3-ethylphenyl)-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 135922210) is N-(3-ethylphenyl)-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-(3-ethylphenyl)-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-(3-ethylphenyl)-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide is CCc1cccc(NC(=O)CSc2nc3c(c(=O)[nH]2)CN(Cc2ccc(F)cc2)CC3)c1.
What is the InChIKey of N-(3-ethylphenyl)-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is CQWICCXOXLPNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O2S/c1-2-16-4-3-5-19(12-16)26-22(30)15-32-24-27-21-10-11-29(14-20(21)23(31)28-24)13-17-6-8-18(25)9-7-17/h3-9,12H,2,10-11,13-15H2,1H3,(H,26,30)(H,27,28,31).
What are the key properties of N-(3-ethylphenyl)-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-(3-ethylphenyl)-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 452.56 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylphenyl)-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 135922210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).