2-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide

C23H17F3N4O2S — CID 20879157

IUPAC2-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1nc2ncccc2c(=O)n1Cc1ccccc1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C23H17F3N4O2S/c24-23(25,26)17-10-4-5-11-18(17)28-19(31)14-33-22-29-20-16(9-6-12-27-20)21(32)30(22)13-15-7-2-1-3-8-15/h1-12H,13-14H2,(H,28,31)
InChIKeyKCKHBTUCNNVTIP-UHFFFAOYSA-N
MW470.48 g/mol
LogP4.59
Rot. Bonds6

About 2-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide

2-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 20879157) has the molecular formula C23H17F3N4O2S and a molecular weight of 470.48 g/mol. Its IUPAC name is 2-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID20879157
Molecular FormulaC23H17F3N4O2S
Molecular Weight470.48 g/mol
Exact Mass470.10
IUPAC Name2-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1nc2ncccc2c(=O)n1Cc1ccccc1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C23H17F3N4O2S/c24-23(25,26)17-10-4-5-11-18(17)28-19(31)14-33-22-29-20-16(9-6-12-27-20)21(32)30(22)13-15-7-2-1-3-8-15/h1-12H,13-14H2,(H,28,31)
InChIKeyKCKHBTUCNNVTIP-UHFFFAOYSA-N
XLogP4.59
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-fluorophenyl)-2-[4-oxo-3-(pyridin-3-ylmethyl)pyrido[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 20879243
2-[3-(furan-2-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 22518409
2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3150750
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2409632
2-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3364134
2-[(5-benzyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl)sulfanyl]-N-(2-methylphenyl)acetamide
CID 27374102
N-benzyl-2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2608290
2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1155446
N-(2-methylphenyl)-2-(4-oxo-3-prop-2-enylpyrido[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 38836190
2-[3-[(4-chlorophenyl)methyl]-4-oxopteridin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 22518520
2-(4-oxo-3-prop-2-enylpyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 38835808
2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 30484229

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide (CID 20879157) is 2-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide is O=C(CSc1nc2ncccc2c(=O)n1Cc1ccccc1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is KCKHBTUCNNVTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O2S/c24-23(25,26)17-10-4-5-11-18(17)28-19(31)14-33-22-29-20-16(9-6-12-27-20)21(32)30(22)13-15-7-2-1-3-8-15/h1-12H,13-14H2,(H,28,31).
What are the key properties of 2-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide?
2-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 470.48 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 20879157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).