2-[6-(1-benzothiophen-2-yl)-3-(5-chloro-3-pyridinyl)-2,4-dioxo-5-(3,4,5-trifluorophenyl)sulfanylpyrimidin-1-yl]acetonitrile

C25H12ClF3N4O2S2 — CID 176510631

About 2-[6-(1-benzothiophen-2-yl)-3-(5-chloro-3-pyridinyl)-2,4-dioxo-5-(3,4,5-trifluorophenyl)sulfanylpyrimidin-1-yl]acetonitrile

2-[6-(1-benzothiophen-2-yl)-3-(5-chloro-3-pyridinyl)-2,4-dioxo-5-(3,4,5-trifluorophenyl)sulfanylpyrimidin-1-yl]acetonitrile (PubChem CID 176510631) has the molecular formula C25H12ClF3N4O2S2 and a molecular weight of 556.98 g/mol. Its IUPAC name is 2-[6-(1-benzothiophen-2-yl)-3-(5-chloro-3-pyridinyl)-2,4-dioxo-5-(3,4,5-trifluorophenyl)sulfanylpyrimidin-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[6-(1-benzothiophen-2-yl)-3-(5-chloro-3-pyridinyl)-2,4-dioxo-5-(3,4,5-trifluorophenyl)sulfanylpyrimidin-1-yl]acetonitrile
• PubChem CID: 176510631
• Molecular Formula: C25H12ClF3N4O2S2
• Molecular Weight: 556.98 g/mol
• Exact Mass: 556.00
• IUPAC Name: 2-[6-(1-benzothiophen-2-yl)-3-(5-chloro-3-pyridinyl)-2,4-dioxo-5-(3,4,5-trifluorophenyl)sulfanylpyrimidin-1-yl]acetonitrile
• SMILES: N#CCn1c(-c2cc3ccccc3s2)c(Sc2cc(F)c(F)c(F)c2)c(=O)n(-c2cncc(Cl)c2)c1=O
• InChI: InChI=1S/C25H12ClF3N4O2S2/c26-14-8-15(12-31-11-14)33-24(34)23(36-16-9-17(27)21(29)18(28)10-16)22(32(6-5-30)25(33)35)20-7-13-3-1-2-4-19(13)37-20/h1-4,7-12H,6H2
• InChIKey: IHWWYBRZLJBVQV-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 80.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.98
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1-benzothiophen-2-yl)-3-(5-chloro-3-pyridinyl)-2,4-dioxo-5-(3,4,5-trifluorophenyl)sulfanylpyrimidin-1-yl]acetonitrile?

The IUPAC name of 2-[6-(1-benzothiophen-2-yl)-3-(5-chloro-3-pyridinyl)-2,4-dioxo-5-(3,4,5-trifluorophenyl)sulfanylpyrimidin-1-yl]acetonitrile (CID 176510631) is 2-[6-(1-benzothiophen-2-yl)-3-(5-chloro-3-pyridinyl)-2,4-dioxo-5-(3,4,5-trifluorophenyl)sulfanylpyrimidin-1-yl]acetonitrile.

What is the SMILES notation for 2-[6-(1-benzothiophen-2-yl)-3-(5-chloro-3-pyridinyl)-2,4-dioxo-5-(3,4,5-trifluorophenyl)sulfanylpyrimidin-1-yl]acetonitrile?

The canonical SMILES for 2-[6-(1-benzothiophen-2-yl)-3-(5-chloro-3-pyridinyl)-2,4-dioxo-5-(3,4,5-trifluorophenyl)sulfanylpyrimidin-1-yl]acetonitrile is N#CCn1c(-c2cc3ccccc3s2)c(Sc2cc(F)c(F)c(F)c2)c(=O)n(-c2cncc(Cl)c2)c1=O.

What is the InChIKey of 2-[6-(1-benzothiophen-2-yl)-3-(5-chloro-3-pyridinyl)-2,4-dioxo-5-(3,4,5-trifluorophenyl)sulfanylpyrimidin-1-yl]acetonitrile?

The InChIKey is IHWWYBRZLJBVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H12ClF3N4O2S2/c26-14-8-15(12-31-11-14)33-24(34)23(36-16-9-17(27)21(29)18(28)10-16)22(32(6-5-30)25(33)35)20-7-13-3-1-2-4-19(13)37-20/h1-4,7-12H,6H2.

What are the key properties of 2-[6-(1-benzothiophen-2-yl)-3-(5-chloro-3-pyridinyl)-2,4-dioxo-5-(3,4,5-trifluorophenyl)sulfanylpyrimidin-1-yl]acetonitrile?

2-[6-(1-benzothiophen-2-yl)-3-(5-chloro-3-pyridinyl)-2,4-dioxo-5-(3,4,5-trifluorophenyl)sulfanylpyrimidin-1-yl]acetonitrile has a molecular weight of 556.98 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(1-benzothiophen-2-yl)-3-(5-chloro-3-pyridinyl)-2,4-dioxo-5-(3,4,5-trifluorophenyl)sulfanylpyrimidin-1-yl]acetonitrile is sourced from PubChem (CID 176510631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).