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

C23H17F3N4O2S — CID 20879153

IUPAC2-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1nc2ncccc2c(=O)n1Cc1ccccc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H17F3N4O2S/c24-23(25,26)16-8-4-9-17(12-16)28-19(31)14-33-22-29-20-18(10-5-11-27-20)21(32)30(22)13-15-6-2-1-3-7-15/h1-12H,13-14H2,(H,28,31)
InChIKeyWIGHKQPYBIARJC-UHFFFAOYSA-N
MW470.48 g/mol
LogP4.59
Rot. Bonds6

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

2-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 20879153) 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-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID20879153
Molecular FormulaC23H17F3N4O2S
Molecular Weight470.48 g/mol
Exact Mass470.10
IUPAC Name2-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1nc2ncccc2c(=O)n1Cc1ccccc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H17F3N4O2S/c24-23(25,26)16-8-4-9-17(12-16)28-19(31)14-33-22-29-20-18(10-5-11-27-20)21(32)30(22)13-15-6-2-1-3-7-15/h1-12H,13-14H2,(H,28,31)
InChIKeyWIGHKQPYBIARJC-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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide (CID 20879153) is 2-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide is O=C(CSc1nc2ncccc2c(=O)n1Cc1ccccc1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is WIGHKQPYBIARJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O2S/c24-23(25,26)16-8-4-9-17(12-16)28-19(31)14-33-22-29-20-18(10-5-11-27-20)21(32)30(22)13-15-6-2-1-3-7-15/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-[3-(trifluoromethyl)phenyl]acetamide?
2-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-[3-(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-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 20879153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).