2-[6-(1-benzothiophen-2-yl)-3-(5-methyl-3-pyridinyl)-2,4-dioxo-5-(3,4,5-trifluorobenzoyl)pyrimidin-1-yl]acetonitrile

C27H15F3N4O3S — CID 176510489

About 2-[6-(1-benzothiophen-2-yl)-3-(5-methyl-3-pyridinyl)-2,4-dioxo-5-(3,4,5-trifluorobenzoyl)pyrimidin-1-yl]acetonitrile

2-[6-(1-benzothiophen-2-yl)-3-(5-methyl-3-pyridinyl)-2,4-dioxo-5-(3,4,5-trifluorobenzoyl)pyrimidin-1-yl]acetonitrile (PubChem CID 176510489) has the molecular formula C27H15F3N4O3S and a molecular weight of 532.50 g/mol. Its IUPAC name is 2-[6-(1-benzothiophen-2-yl)-3-(5-methyl-3-pyridinyl)-2,4-dioxo-5-(3,4,5-trifluorobenzoyl)pyrimidin-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[6-(1-benzothiophen-2-yl)-3-(5-methyl-3-pyridinyl)-2,4-dioxo-5-(3,4,5-trifluorobenzoyl)pyrimidin-1-yl]acetonitrile
• PubChem CID: 176510489
• Molecular Formula: C27H15F3N4O3S
• Molecular Weight: 532.50 g/mol
• Exact Mass: 532.08
• IUPAC Name: 2-[6-(1-benzothiophen-2-yl)-3-(5-methyl-3-pyridinyl)-2,4-dioxo-5-(3,4,5-trifluorobenzoyl)pyrimidin-1-yl]acetonitrile
• SMILES: Cc1cncc(-n2c(=O)c(C(=O)c3cc(F)c(F)c(F)c3)c(-c3cc4ccccc4s3)n(CC#N)c2=O)c1
• InChI: InChI=1S/C27H15F3N4O3S/c1-14-8-17(13-32-12-14)34-26(36)22(25(35)16-9-18(28)23(30)19(29)10-16)24(33(7-6-31)27(34)37)21-11-15-4-2-3-5-20(15)38-21/h2-5,8-13H,7H2,1H3
• InChIKey: OYKDHQPZVGTYPD-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 97.75 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.50
LogP ≤ 5	4.76
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-methyl-3-pyridinyl)-2,4-dioxo-5-(3,4,5-trifluorobenzoyl)pyrimidin-1-yl]acetonitrile?

The IUPAC name of 2-[6-(1-benzothiophen-2-yl)-3-(5-methyl-3-pyridinyl)-2,4-dioxo-5-(3,4,5-trifluorobenzoyl)pyrimidin-1-yl]acetonitrile (CID 176510489) is 2-[6-(1-benzothiophen-2-yl)-3-(5-methyl-3-pyridinyl)-2,4-dioxo-5-(3,4,5-trifluorobenzoyl)pyrimidin-1-yl]acetonitrile.

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

The canonical SMILES for 2-[6-(1-benzothiophen-2-yl)-3-(5-methyl-3-pyridinyl)-2,4-dioxo-5-(3,4,5-trifluorobenzoyl)pyrimidin-1-yl]acetonitrile is Cc1cncc(-n2c(=O)c(C(=O)c3cc(F)c(F)c(F)c3)c(-c3cc4ccccc4s3)n(CC#N)c2=O)c1.

What is the InChIKey of 2-[6-(1-benzothiophen-2-yl)-3-(5-methyl-3-pyridinyl)-2,4-dioxo-5-(3,4,5-trifluorobenzoyl)pyrimidin-1-yl]acetonitrile?

The InChIKey is OYKDHQPZVGTYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15F3N4O3S/c1-14-8-17(13-32-12-14)34-26(36)22(25(35)16-9-18(28)23(30)19(29)10-16)24(33(7-6-31)27(34)37)21-11-15-4-2-3-5-20(15)38-21/h2-5,8-13H,7H2,1H3.

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

2-[6-(1-benzothiophen-2-yl)-3-(5-methyl-3-pyridinyl)-2,4-dioxo-5-(3,4,5-trifluorobenzoyl)pyrimidin-1-yl]acetonitrile has a molecular weight of 532.50 g/mol, XLogP of 4.76, 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-methyl-3-pyridinyl)-2,4-dioxo-5-(3,4,5-trifluorobenzoyl)pyrimidin-1-yl]acetonitrile is sourced from PubChem (CID 176510489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).