N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide

C25H25N5O2S2 — CID 24591946

About N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide

N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide (PubChem CID 24591946) has the molecular formula C25H25N5O2S2 and a molecular weight of 491.64 g/mol. Its IUPAC name is N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
• PubChem CID: 24591946
• Molecular Formula: C25H25N5O2S2
• Molecular Weight: 491.64 g/mol
• Exact Mass: 491.14
• IUPAC Name: N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
• SMILES: Cc1cc(C)nc(Sc2ccc(NC(=O)c3sc4nc5n(c(=O)c4c3C)CCCCC5)cc2)n1
• InChI: InChI=1S/C25H25N5O2S2/c1-14-13-15(2)27-25(26-14)33-18-10-8-17(9-11-18)28-22(31)21-16(3)20-23(34-21)29-19-7-5-4-6-12-30(19)24(20)32/h8-11,13H,4-7,12H2,1-3H3,(H,28,31)
• InChIKey: ZIQHGZQQFAPXPI-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 89.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.64
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?

The IUPAC name of N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide (CID 24591946) is N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide.

What is the SMILES notation for N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?

The canonical SMILES for N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide is Cc1cc(C)nc(Sc2ccc(NC(=O)c3sc4nc5n(c(=O)c4c3C)CCCCC5)cc2)n1.

What is the InChIKey of N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?

The InChIKey is ZIQHGZQQFAPXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2S2/c1-14-13-15(2)27-25(26-14)33-18-10-8-17(9-11-18)28-22(31)21-16(3)20-23(34-21)29-19-7-5-4-6-12-30(19)24(20)32/h8-11,13H,4-7,12H2,1-3H3,(H,28,31).

What are the key properties of N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?

N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide has a molecular weight of 491.64 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide is sourced from PubChem (CID 24591946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).