2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidin-1-yl]methyl]-1-[(1-cyanocyclopropyl)methyl]thieno[2,3-d]imidazole-5-carboxylic acid

C31H30ClN5O4S — CID 175517344

About 2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidin-1-yl]methyl]-1-[(1-cyanocyclopropyl)methyl]thieno[2,3-d]imidazole-5-carboxylic acid

2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidin-1-yl]methyl]-1-[(1-cyanocyclopropyl)methyl]thieno[2,3-d]imidazole-5-carboxylic acid (PubChem CID 175517344) has the molecular formula C31H30ClN5O4S and a molecular weight of 604.13 g/mol. Its IUPAC name is 2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidin-1-yl]methyl]-1-[(1-cyanocyclopropyl)methyl]thieno[2,3-d]imidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidin-1-yl]methyl]-1-[(1-cyanocyclopropyl)methyl]thieno[2,3-d]imidazole-5-carboxylic acid
• PubChem CID: 175517344
• Molecular Formula: C31H30ClN5O4S
• Molecular Weight: 604.13 g/mol
• Exact Mass: 603.17
• IUPAC Name: 2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidin-1-yl]methyl]-1-[(1-cyanocyclopropyl)methyl]thieno[2,3-d]imidazole-5-carboxylic acid
• SMILES: C[C@@]1(c2ccc(Cl)cn2)Oc2ccccc2C(C2CCN(Cc3nc4sc(C(=O)O)cc4n3CC3(C#N)CC3)CC2)O1
• InChI: InChI=1S/C31H30ClN5O4S/c1-30(25-7-6-20(32)15-34-25)40-23-5-3-2-4-21(23)27(41-30)19-8-12-36(13-9-19)16-26-35-28-22(14-24(42-28)29(38)39)37(26)18-31(17-33)10-11-31/h2-7,14-15,19,27H,8-13,16,18H2,1H3,(H,38,39)/t27?,30-/m1/s1
• InChIKey: OWYKCYTWRDYACW-DINWUYGQSA-N
• XLogP: 6.38
• TPSA: 113.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.13
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidin-1-yl]methyl]-1-[(1-cyanocyclopropyl)methyl]thieno[2,3-d]imidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidin-1-yl]methyl]-1-[(1-cyanocyclopropyl)methyl]thieno[2,3-d]imidazole-5-carboxylic acid (CID 175517344) is 2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidin-1-yl]methyl]-1-[(1-cyanocyclopropyl)methyl]thieno[2,3-d]imidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidin-1-yl]methyl]-1-[(1-cyanocyclopropyl)methyl]thieno[2,3-d]imidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidin-1-yl]methyl]-1-[(1-cyanocyclopropyl)methyl]thieno[2,3-d]imidazole-5-carboxylic acid is C[C@@]1(c2ccc(Cl)cn2)Oc2ccccc2C(C2CCN(Cc3nc4sc(C(=O)O)cc4n3CC3(C#N)CC3)CC2)O1.

What is the InChIKey of 2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidin-1-yl]methyl]-1-[(1-cyanocyclopropyl)methyl]thieno[2,3-d]imidazole-5-carboxylic acid?

The InChIKey is OWYKCYTWRDYACW-DINWUYGQSA-N. The full InChI is InChI=1S/C31H30ClN5O4S/c1-30(25-7-6-20(32)15-34-25)40-23-5-3-2-4-21(23)27(41-30)19-8-12-36(13-9-19)16-26-35-28-22(14-24(42-28)29(38)39)37(26)18-31(17-33)10-11-31/h2-7,14-15,19,27H,8-13,16,18H2,1H3,(H,38,39)/t27?,30-/m1/s1.

What are the key properties of 2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidin-1-yl]methyl]-1-[(1-cyanocyclopropyl)methyl]thieno[2,3-d]imidazole-5-carboxylic acid?

2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidin-1-yl]methyl]-1-[(1-cyanocyclopropyl)methyl]thieno[2,3-d]imidazole-5-carboxylic acid has a molecular weight of 604.13 g/mol, XLogP of 6.38, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidin-1-yl]methyl]-1-[(1-cyanocyclopropyl)methyl]thieno[2,3-d]imidazole-5-carboxylic acid is sourced from PubChem (CID 175517344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).