(3S)-3-[4-(2,6-dimethoxyphenyl)-5-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-2,3-dihydroinden-1-one

C29H31N5O6S — CID 158480394

About (3S)-3-[4-(2,6-dimethoxyphenyl)-5-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-2,3-dihydroinden-1-one

(3S)-3-[4-(2,6-dimethoxyphenyl)-5-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-2,3-dihydroinden-1-one (PubChem CID 158480394) has the molecular formula C29H31N5O6S and a molecular weight of 577.66 g/mol. Its IUPAC name is (3S)-3-[4-(2,6-dimethoxyphenyl)-5-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-2,3-dihydroinden-1-one.

Molecular Properties

• Compound Name: (3S)-3-[4-(2,6-dimethoxyphenyl)-5-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-2,3-dihydroinden-1-one
• PubChem CID: 158480394
• Molecular Formula: C29H31N5O6S
• Molecular Weight: 577.66 g/mol
• Exact Mass: 577.20
• IUPAC Name: (3S)-3-[4-(2,6-dimethoxyphenyl)-5-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-2,3-dihydroinden-1-one
• SMILES: COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(C)cn2)nnc1[C@H]1CC(=O)c2ccccc21
• InChI: InChI=1S/C29H31N5O6S/c1-17-14-30-28(31-15-17)27(40-5)18(2)41(36,37)16-25-32-33-29(21-13-22(35)20-10-7-6-9-19(20)21)34(25)26-23(38-3)11-8-12-24(26)39-4/h6-12,14-15,18,21,27H,13,16H2,1-5H3/t18-,21-,27-/m0/s1
• InChIKey: SVJSHOAFCRVRLJ-DHGLHQTCSA-N
• XLogP: 3.79
• TPSA: 135.39 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.66
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(2,6-dimethoxyphenyl)-5-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-2,3-dihydroinden-1-one?

The IUPAC name of (3S)-3-[4-(2,6-dimethoxyphenyl)-5-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-2,3-dihydroinden-1-one (CID 158480394) is (3S)-3-[4-(2,6-dimethoxyphenyl)-5-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-2,3-dihydroinden-1-one.

What is the SMILES notation for (3S)-3-[4-(2,6-dimethoxyphenyl)-5-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-2,3-dihydroinden-1-one?

The canonical SMILES for (3S)-3-[4-(2,6-dimethoxyphenyl)-5-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-2,3-dihydroinden-1-one is COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(C)cn2)nnc1[C@H]1CC(=O)c2ccccc21.

What is the InChIKey of (3S)-3-[4-(2,6-dimethoxyphenyl)-5-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-2,3-dihydroinden-1-one?

The InChIKey is SVJSHOAFCRVRLJ-DHGLHQTCSA-N. The full InChI is InChI=1S/C29H31N5O6S/c1-17-14-30-28(31-15-17)27(40-5)18(2)41(36,37)16-25-32-33-29(21-13-22(35)20-10-7-6-9-19(20)21)34(25)26-23(38-3)11-8-12-24(26)39-4/h6-12,14-15,18,21,27H,13,16H2,1-5H3/t18-,21-,27-/m0/s1.

What are the key properties of (3S)-3-[4-(2,6-dimethoxyphenyl)-5-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-2,3-dihydroinden-1-one?

(3S)-3-[4-(2,6-dimethoxyphenyl)-5-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-2,3-dihydroinden-1-one has a molecular weight of 577.66 g/mol, XLogP of 3.79, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[4-(2,6-dimethoxyphenyl)-5-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 158480394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).