(2S)-3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]-2-methylpropanenitrile;sulfane

C30H37FN6O5S2 — CID 159084189

About (2S)-3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]-2-methylpropanenitrile;sulfane

(2S)-3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]-2-methylpropanenitrile;sulfane (PubChem CID 159084189) has the molecular formula C30H37FN6O5S2 and a molecular weight of 644.80 g/mol. Its IUPAC name is (2S)-3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]-2-methylpropanenitrile;sulfane.

Molecular Properties

• Compound Name: (2S)-3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]-2-methylpropanenitrile;sulfane
• PubChem CID: 159084189
• Molecular Formula: C30H37FN6O5S2
• Molecular Weight: 644.80 g/mol
• Exact Mass: 644.23
• IUPAC Name: (2S)-3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]-2-methylpropanenitrile;sulfane
• SMILES: COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)CC(C)C)c(=O)c2c(C)c(-n3nccn3)sc21)OC[C@@H](C)C#N.S
• InChI: InChI=1S/C30H35FN6O5S.H2S/c1-17(2)12-24(38)30(5,6)36-26(39)25-19(4)27(37-33-10-11-34-37)43-28(25)35(29(36)40)15-23(42-16-18(3)14-32)21-13-20(31)8-9-22(21)41-7;/h8-11,13,17-18,23H,12,15-16H2,1-7H3;1H2/t18-,23-;/m0./s1
• InChIKey: KBFRPQXMGNWUBE-JCNFZFLDSA-N
• XLogP: 4.64
• TPSA: 134.03 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.80
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]-2-methylpropanenitrile;sulfane?

The IUPAC name of (2S)-3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]-2-methylpropanenitrile;sulfane (CID 159084189) is (2S)-3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]-2-methylpropanenitrile;sulfane.

What is the SMILES notation for (2S)-3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]-2-methylpropanenitrile;sulfane?

The canonical SMILES for (2S)-3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]-2-methylpropanenitrile;sulfane is COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)CC(C)C)c(=O)c2c(C)c(-n3nccn3)sc21)OC[C@@H](C)C#N.S.

What is the InChIKey of (2S)-3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]-2-methylpropanenitrile;sulfane?

The InChIKey is KBFRPQXMGNWUBE-JCNFZFLDSA-N. The full InChI is InChI=1S/C30H35FN6O5S.H2S/c1-17(2)12-24(38)30(5,6)36-26(39)25-19(4)27(37-33-10-11-34-37)43-28(25)35(29(36)40)15-23(42-16-18(3)14-32)21-13-20(31)8-9-22(21)41-7;/h8-11,13,17-18,23H,12,15-16H2,1-7H3;1H2/t18-,23-;/m0./s1.

What are the key properties of (2S)-3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]-2-methylpropanenitrile;sulfane?

(2S)-3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]-2-methylpropanenitrile;sulfane has a molecular weight of 644.80 g/mol, XLogP of 4.64, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]-2-methylpropanenitrile;sulfane is sourced from PubChem (CID 159084189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).