5-chloro-3-[(5R)-2,2,5-trimethylthian-4-yl]-1H-pyridin-2-one;ethane;ethynol;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine

C32H38ClF3N4O3S — CID 166124914

About 5-chloro-3-[(5R)-2,2,5-trimethylthian-4-yl]-1H-pyridin-2-one;ethane;ethynol;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine

5-chloro-3-[(5R)-2,2,5-trimethylthian-4-yl]-1H-pyridin-2-one;ethane;ethynol;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 166124914) has the molecular formula C32H38ClF3N4O3S and a molecular weight of 651.20 g/mol. Its IUPAC name is 5-chloro-3-[(5R)-2,2,5-trimethylthian-4-yl]-1H-pyridin-2-one;ethane;ethynol;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 5-chloro-3-[(5R)-2,2,5-trimethylthian-4-yl]-1H-pyridin-2-one;ethane;ethynol;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 166124914
• Molecular Formula: C32H38ClF3N4O3S
• Molecular Weight: 651.20 g/mol
• Exact Mass: 650.23
• IUPAC Name: 5-chloro-3-[(5R)-2,2,5-trimethylthian-4-yl]-1H-pyridin-2-one;ethane;ethynol;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine
• SMILES: C#CO.CC.C[C@H]1CSC(C)(C)CC1c1cc(Cl)c[nH]c1=O.FC(F)(F)c1nc(N2CCCC2)c2oc3ccccc3c2n1
• InChI: InChI=1S/C15H12F3N3O.C13H18ClNOS.C2H2O.C2H6/c16-15(17,18)14-19-11-9-5-1-2-6-10(9)22-12(11)13(20-14)21-7-3-4-8-21;1-8-7-17-13(2,3)5-11(8)10-4-9(14)6-15-12(10)16;1-2-3;1-2/h1-2,5-6H,3-4,7-8H2;4,6,8,11H,5,7H2,1-3H3,(H,15,16);1,3H;1-2H3/t;8-,11?;;/m.0../s1
• InChIKey: JCXQLOUUOKVCFW-PVHPLKSMSA-N
• XLogP: 8.63
• TPSA: 95.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.20
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(5R)-2,2,5-trimethylthian-4-yl]-1H-pyridin-2-one;ethane;ethynol;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 5-chloro-3-[(5R)-2,2,5-trimethylthian-4-yl]-1H-pyridin-2-one;ethane;ethynol;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine (CID 166124914) is 5-chloro-3-[(5R)-2,2,5-trimethylthian-4-yl]-1H-pyridin-2-one;ethane;ethynol;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine.

What is the SMILES notation for 5-chloro-3-[(5R)-2,2,5-trimethylthian-4-yl]-1H-pyridin-2-one;ethane;ethynol;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine?

The canonical SMILES for 5-chloro-3-[(5R)-2,2,5-trimethylthian-4-yl]-1H-pyridin-2-one;ethane;ethynol;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine is C#CO.CC.C[C@H]1CSC(C)(C)CC1c1cc(Cl)c[nH]c1=O.FC(F)(F)c1nc(N2CCCC2)c2oc3ccccc3c2n1.

What is the InChIKey of 5-chloro-3-[(5R)-2,2,5-trimethylthian-4-yl]-1H-pyridin-2-one;ethane;ethynol;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine?

The InChIKey is JCXQLOUUOKVCFW-PVHPLKSMSA-N. The full InChI is InChI=1S/C15H12F3N3O.C13H18ClNOS.C2H2O.C2H6/c16-15(17,18)14-19-11-9-5-1-2-6-10(9)22-12(11)13(20-14)21-7-3-4-8-21;1-8-7-17-13(2,3)5-11(8)10-4-9(14)6-15-12(10)16;1-2-3;1-2/h1-2,5-6H,3-4,7-8H2;4,6,8,11H,5,7H2,1-3H3,(H,15,16);1,3H;1-2H3/t;8-,11?;;/m.0../s1.

What are the key properties of 5-chloro-3-[(5R)-2,2,5-trimethylthian-4-yl]-1H-pyridin-2-one;ethane;ethynol;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine?

5-chloro-3-[(5R)-2,2,5-trimethylthian-4-yl]-1H-pyridin-2-one;ethane;ethynol;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 651.20 g/mol, XLogP of 8.63, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-[(5R)-2,2,5-trimethylthian-4-yl]-1H-pyridin-2-one;ethane;ethynol;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 166124914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).