1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-[7-[6-[(2,4-dichlorophenyl)methoxy]-2-pyridinyl]-2-azaspiro[3.5]non-6-en-2-yl]thieno[2,3-d]imidazole-5-carboxylic acid

C32H29Cl2N5O3S — CID 178174284

About 1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-[7-[6-[(2,4-dichlorophenyl)methoxy]-2-pyridinyl]-2-azaspiro[3.5]non-6-en-2-yl]thieno[2,3-d]imidazole-5-carboxylic acid

1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-[7-[6-[(2,4-dichlorophenyl)methoxy]-2-pyridinyl]-2-azaspiro[3.5]non-6-en-2-yl]thieno[2,3-d]imidazole-5-carboxylic acid (PubChem CID 178174284) has the molecular formula C32H29Cl2N5O3S and a molecular weight of 634.59 g/mol. Its IUPAC name is 1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-[7-[6-[(2,4-dichlorophenyl)methoxy]-2-pyridinyl]-2-azaspiro[3.5]non-6-en-2-yl]thieno[2,3-d]imidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-[7-[6-[(2,4-dichlorophenyl)methoxy]-2-pyridinyl]-2-azaspiro[3.5]non-6-en-2-yl]thieno[2,3-d]imidazole-5-carboxylic acid
• PubChem CID: 178174284
• Molecular Formula: C32H29Cl2N5O3S
• Molecular Weight: 634.59 g/mol
• Exact Mass: 633.14
• IUPAC Name: 1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-[7-[6-[(2,4-dichlorophenyl)methoxy]-2-pyridinyl]-2-azaspiro[3.5]non-6-en-2-yl]thieno[2,3-d]imidazole-5-carboxylic acid
• SMILES: N#CCC1(Cn2c(N3CC4(CC=C(c5cccc(OCc6ccc(Cl)cc6Cl)n5)CC4)C3)nc3sc(C(=O)O)cc32)CC1
• InChI: InChI=1S/C32H29Cl2N5O3S/c33-22-5-4-21(23(34)14-22)16-42-27-3-1-2-24(36-27)20-6-8-32(9-7-20)17-38(18-32)30-37-28-25(15-26(43-28)29(40)41)39(30)19-31(10-11-31)12-13-35/h1-6,14-15H,7-12,16-19H2,(H,40,41)
• InChIKey: ASCOSMGOOBYPKA-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 104.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.59
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-[7-[6-[(2,4-dichlorophenyl)methoxy]-2-pyridinyl]-2-azaspiro[3.5]non-6-en-2-yl]thieno[2,3-d]imidazole-5-carboxylic acid?

The IUPAC name of 1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-[7-[6-[(2,4-dichlorophenyl)methoxy]-2-pyridinyl]-2-azaspiro[3.5]non-6-en-2-yl]thieno[2,3-d]imidazole-5-carboxylic acid (CID 178174284) is 1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-[7-[6-[(2,4-dichlorophenyl)methoxy]-2-pyridinyl]-2-azaspiro[3.5]non-6-en-2-yl]thieno[2,3-d]imidazole-5-carboxylic acid.

What is the SMILES notation for 1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-[7-[6-[(2,4-dichlorophenyl)methoxy]-2-pyridinyl]-2-azaspiro[3.5]non-6-en-2-yl]thieno[2,3-d]imidazole-5-carboxylic acid?

The canonical SMILES for 1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-[7-[6-[(2,4-dichlorophenyl)methoxy]-2-pyridinyl]-2-azaspiro[3.5]non-6-en-2-yl]thieno[2,3-d]imidazole-5-carboxylic acid is N#CCC1(Cn2c(N3CC4(CC=C(c5cccc(OCc6ccc(Cl)cc6Cl)n5)CC4)C3)nc3sc(C(=O)O)cc32)CC1.

What is the InChIKey of 1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-[7-[6-[(2,4-dichlorophenyl)methoxy]-2-pyridinyl]-2-azaspiro[3.5]non-6-en-2-yl]thieno[2,3-d]imidazole-5-carboxylic acid?

The InChIKey is ASCOSMGOOBYPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29Cl2N5O3S/c33-22-5-4-21(23(34)14-22)16-42-27-3-1-2-24(36-27)20-6-8-32(9-7-20)17-38(18-32)30-37-28-25(15-26(43-28)29(40)41)39(30)19-31(10-11-31)12-13-35/h1-6,14-15H,7-12,16-19H2,(H,40,41).

What are the key properties of 1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-[7-[6-[(2,4-dichlorophenyl)methoxy]-2-pyridinyl]-2-azaspiro[3.5]non-6-en-2-yl]thieno[2,3-d]imidazole-5-carboxylic acid?

1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-[7-[6-[(2,4-dichlorophenyl)methoxy]-2-pyridinyl]-2-azaspiro[3.5]non-6-en-2-yl]thieno[2,3-d]imidazole-5-carboxylic acid has a molecular weight of 634.59 g/mol, XLogP of 7.84, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-[7-[6-[(2,4-dichlorophenyl)methoxy]-2-pyridinyl]-2-azaspiro[3.5]non-6-en-2-yl]thieno[2,3-d]imidazole-5-carboxylic acid is sourced from PubChem (CID 178174284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).