N-(2-cyanoethyl)-2-[[4-oxo-7-thiophen-2-yl-5-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide

C23H16F3N5O2S2 — CID 135475038

About N-(2-cyanoethyl)-2-[[4-oxo-7-thiophen-2-yl-5-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide

N-(2-cyanoethyl)-2-[[4-oxo-7-thiophen-2-yl-5-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide (PubChem CID 135475038) has the molecular formula C23H16F3N5O2S2 and a molecular weight of 515.54 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[[4-oxo-7-thiophen-2-yl-5-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

• Compound Name: N-(2-cyanoethyl)-2-[[4-oxo-7-thiophen-2-yl-5-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
• PubChem CID: 135475038
• Molecular Formula: C23H16F3N5O2S2
• Molecular Weight: 515.54 g/mol
• Exact Mass: 515.07
• IUPAC Name: N-(2-cyanoethyl)-2-[[4-oxo-7-thiophen-2-yl-5-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
• SMILES: N#CCCN(C(=O)CSc1nc2nc(-c3cccs3)cc(C(F)(F)F)c2c(=O)[nH]1)c1ccccc1
• InChI: InChI=1S/C23H16F3N5O2S2/c24-23(25,26)15-12-16(17-8-4-11-34-17)28-20-19(15)21(33)30-22(29-20)35-13-18(32)31(10-5-9-27)14-6-2-1-3-7-14/h1-4,6-8,11-12H,5,10,13H2,(H,28,29,30,33)
• InChIKey: REMWYVDNLQMZSM-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 102.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.54
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[[4-oxo-7-thiophen-2-yl-5-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide?

The IUPAC name of N-(2-cyanoethyl)-2-[[4-oxo-7-thiophen-2-yl-5-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide (CID 135475038) is N-(2-cyanoethyl)-2-[[4-oxo-7-thiophen-2-yl-5-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide.

What is the SMILES notation for N-(2-cyanoethyl)-2-[[4-oxo-7-thiophen-2-yl-5-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide?

The canonical SMILES for N-(2-cyanoethyl)-2-[[4-oxo-7-thiophen-2-yl-5-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide is N#CCCN(C(=O)CSc1nc2nc(-c3cccs3)cc(C(F)(F)F)c2c(=O)[nH]1)c1ccccc1.

What is the InChIKey of N-(2-cyanoethyl)-2-[[4-oxo-7-thiophen-2-yl-5-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide?

The InChIKey is REMWYVDNLQMZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N5O2S2/c24-23(25,26)15-12-16(17-8-4-11-34-17)28-20-19(15)21(33)30-22(29-20)35-13-18(32)31(10-5-9-27)14-6-2-1-3-7-14/h1-4,6-8,11-12H,5,10,13H2,(H,28,29,30,33).

What are the key properties of N-(2-cyanoethyl)-2-[[4-oxo-7-thiophen-2-yl-5-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide?

N-(2-cyanoethyl)-2-[[4-oxo-7-thiophen-2-yl-5-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 515.54 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-cyanoethyl)-2-[[4-oxo-7-thiophen-2-yl-5-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 135475038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).