5-[5-[(4S)-2-amino-5-(1-benzofuran-6-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile

C24H19N5O2S — CID 59386705

About 5-[5-[(4S)-2-amino-5-(1-benzofuran-6-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile

5-[5-[(4S)-2-amino-5-(1-benzofuran-6-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile (PubChem CID 59386705) has the molecular formula C24H19N5O2S and a molecular weight of 441.52 g/mol. Its IUPAC name is 5-[5-[(4S)-2-amino-5-(1-benzofuran-6-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[5-[(4S)-2-amino-5-(1-benzofuran-6-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile
• PubChem CID: 59386705
• Molecular Formula: C24H19N5O2S
• Molecular Weight: 441.52 g/mol
• Exact Mass: 441.13
• IUPAC Name: 5-[5-[(4S)-2-amino-5-(1-benzofuran-6-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile
• SMILES: CN1C(=O)C(c2ccc3ccoc3c2)[C@@](C)(c2cc(-c3cncc(C#N)c3)cs2)N=C1N
• InChI: InChI=1S/C24H19N5O2S/c1-24(20-9-18(13-32-20)17-7-14(10-25)11-27-12-17)21(22(30)29(2)23(26)28-24)16-4-3-15-5-6-31-19(15)8-16/h3-9,11-13,21H,1-2H3,(H2,26,28)/t21?,24-/m1/s1
• InChIKey: JTLDTCDYRPWQOX-MQNHUJCZSA-N
• XLogP: 4.21
• TPSA: 108.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.52
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4S)-2-amino-5-(1-benzofuran-6-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile?

The IUPAC name of 5-[5-[(4S)-2-amino-5-(1-benzofuran-6-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile (CID 59386705) is 5-[5-[(4S)-2-amino-5-(1-benzofuran-6-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[5-[(4S)-2-amino-5-(1-benzofuran-6-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[5-[(4S)-2-amino-5-(1-benzofuran-6-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile is CN1C(=O)C(c2ccc3ccoc3c2)[C@@](C)(c2cc(-c3cncc(C#N)c3)cs2)N=C1N.

What is the InChIKey of 5-[5-[(4S)-2-amino-5-(1-benzofuran-6-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile?

The InChIKey is JTLDTCDYRPWQOX-MQNHUJCZSA-N. The full InChI is InChI=1S/C24H19N5O2S/c1-24(20-9-18(13-32-20)17-7-14(10-25)11-27-12-17)21(22(30)29(2)23(26)28-24)16-4-3-15-5-6-31-19(15)8-16/h3-9,11-13,21H,1-2H3,(H2,26,28)/t21?,24-/m1/s1.

What are the key properties of 5-[5-[(4S)-2-amino-5-(1-benzofuran-6-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile?

5-[5-[(4S)-2-amino-5-(1-benzofuran-6-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile has a molecular weight of 441.52 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(4S)-2-amino-5-(1-benzofuran-6-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 59386705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).