4-[(4R)-3-(5-chlorothiophen-2-yl)sulfonyl-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile

C25H16ClF3N4O5S3 — CID 58133828

About 4-[(4R)-3-(5-chlorothiophen-2-yl)sulfonyl-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile

4-[(4R)-3-(5-chlorothiophen-2-yl)sulfonyl-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile (PubChem CID 58133828) has the molecular formula C25H16ClF3N4O5S3 and a molecular weight of 641.07 g/mol. Its IUPAC name is 4-[(4R)-3-(5-chlorothiophen-2-yl)sulfonyl-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile.

Molecular Properties

• Compound Name: 4-[(4R)-3-(5-chlorothiophen-2-yl)sulfonyl-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile
• PubChem CID: 58133828
• Molecular Formula: C25H16ClF3N4O5S3
• Molecular Weight: 641.07 g/mol
• Exact Mass: 639.99
• IUPAC Name: 4-[(4R)-3-(5-chlorothiophen-2-yl)sulfonyl-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile
• SMILES: [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(S(=O)(=O)c2ccc(Cl)s2)[C@@H]1c1ccc(C#N)cc1S(C)(=O)=O
• InChI: InChI=1S/C25H16ClF3N4O5S3/c1-14-22(31-2)23(18-8-7-15(13-30)11-19(18)40(3,35)36)33(41(37,38)21-10-9-20(26)39-21)24(34)32(14)17-6-4-5-16(12-17)25(27,28)29/h4-12,23H,1,3H3/t23-/m1/s1
• InChIKey: ITEHXOIJEPMYQS-HSZRJFAPSA-N
• XLogP: 6.22
• TPSA: 119.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.07
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-3-(5-chlorothiophen-2-yl)sulfonyl-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile?

The IUPAC name of 4-[(4R)-3-(5-chlorothiophen-2-yl)sulfonyl-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile (CID 58133828) is 4-[(4R)-3-(5-chlorothiophen-2-yl)sulfonyl-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile.

What is the SMILES notation for 4-[(4R)-3-(5-chlorothiophen-2-yl)sulfonyl-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile?

The canonical SMILES for 4-[(4R)-3-(5-chlorothiophen-2-yl)sulfonyl-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile is [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(S(=O)(=O)c2ccc(Cl)s2)[C@@H]1c1ccc(C#N)cc1S(C)(=O)=O.

What is the InChIKey of 4-[(4R)-3-(5-chlorothiophen-2-yl)sulfonyl-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile?

The InChIKey is ITEHXOIJEPMYQS-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H16ClF3N4O5S3/c1-14-22(31-2)23(18-8-7-15(13-30)11-19(18)40(3,35)36)33(41(37,38)21-10-9-20(26)39-21)24(34)32(14)17-6-4-5-16(12-17)25(27,28)29/h4-12,23H,1,3H3/t23-/m1/s1.

What are the key properties of 4-[(4R)-3-(5-chlorothiophen-2-yl)sulfonyl-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile?

4-[(4R)-3-(5-chlorothiophen-2-yl)sulfonyl-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile has a molecular weight of 641.07 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4R)-3-(5-chlorothiophen-2-yl)sulfonyl-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile is sourced from PubChem (CID 58133828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).