3-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-5-yl)oxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide

C23H27N3O6S — CID 67157330

About 3-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-5-yl)oxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide

3-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-5-yl)oxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide (PubChem CID 67157330) has the molecular formula C23H27N3O6S and a molecular weight of 473.55 g/mol. Its IUPAC name is 3-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-5-yl)oxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide.

Molecular Properties

• Compound Name: 3-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-5-yl)oxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
• PubChem CID: 67157330
• Molecular Formula: C23H27N3O6S
• Molecular Weight: 473.55 g/mol
• Exact Mass: 473.16
• IUPAC Name: 3-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-5-yl)oxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
• SMILES: COC[C@H](C)Oc1cc(Oc2ccc3c(c2)CCS3(O)O)cc(C(=O)Nc2ccn(C)n2)c1
• InChI: InChI=1S/C23H27N3O6S/c1-15(14-30-3)31-19-11-17(23(27)24-22-6-8-26(2)25-22)12-20(13-19)32-18-4-5-21-16(10-18)7-9-33(21,28)29/h4-6,8,10-13,15,28-29H,7,9,14H2,1-3H3,(H,24,25,27)/t15-/m0/s1
• InChIKey: CLRONXZTVOCPEV-HNNXBMFYSA-N
• XLogP: 4.54
• TPSA: 115.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.55
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-5-yl)oxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?

The IUPAC name of 3-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-5-yl)oxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide (CID 67157330) is 3-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-5-yl)oxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide.

What is the SMILES notation for 3-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-5-yl)oxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?

The canonical SMILES for 3-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-5-yl)oxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide is COC[C@H](C)Oc1cc(Oc2ccc3c(c2)CCS3(O)O)cc(C(=O)Nc2ccn(C)n2)c1.

What is the InChIKey of 3-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-5-yl)oxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?

The InChIKey is CLRONXZTVOCPEV-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H27N3O6S/c1-15(14-30-3)31-19-11-17(23(27)24-22-6-8-26(2)25-22)12-20(13-19)32-18-4-5-21-16(10-18)7-9-33(21,28)29/h4-6,8,10-13,15,28-29H,7,9,14H2,1-3H3,(H,24,25,27)/t15-/m0/s1.

What are the key properties of 3-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-5-yl)oxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?

3-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-5-yl)oxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide has a molecular weight of 473.55 g/mol, XLogP of 4.54, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-5-yl)oxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide is sourced from PubChem (CID 67157330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).