2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide

C25H23N5O3S2 — CID 135464781

About 2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide

2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide (PubChem CID 135464781) has the molecular formula C25H23N5O3S2 and a molecular weight of 505.63 g/mol. Its IUPAC name is 2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide.

Molecular Properties

• Compound Name: 2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
• PubChem CID: 135464781
• Molecular Formula: C25H23N5O3S2
• Molecular Weight: 505.63 g/mol
• Exact Mass: 505.12
• IUPAC Name: 2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
• SMILES: CCC(Sc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)[nH]1)C(=O)Nc1sc2c(c1C#N)CCCC2
• InChI: InChI=1S/C25H23N5O3S2/c1-3-19(23(32)29-24-17(12-26)16-6-4-5-7-20(16)34-24)35-25-28-21(18(13-27)22(31)30-25)14-8-10-15(33-2)11-9-14/h8-11,19H,3-7H2,1-2H3,(H,29,32)(H,28,30,31)
• InChIKey: LGDJISPSMCOJSZ-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 131.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.63
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide?

The IUPAC name of 2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide (CID 135464781) is 2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide.

What is the SMILES notation for 2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide?

The canonical SMILES for 2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide is CCC(Sc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)[nH]1)C(=O)Nc1sc2c(c1C#N)CCCC2.

What is the InChIKey of 2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide?

The InChIKey is LGDJISPSMCOJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3S2/c1-3-19(23(32)29-24-17(12-26)16-6-4-5-7-20(16)34-24)35-25-28-21(18(13-27)22(31)30-25)14-8-10-15(33-2)11-9-14/h8-11,19H,3-7H2,1-2H3,(H,29,32)(H,28,30,31).

What are the key properties of 2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide?

2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide has a molecular weight of 505.63 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide is sourced from PubChem (CID 135464781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).