5-[1-[4-[[2-[3-ethyl-3-(2-methoxyethyl)azetidin-1-yl]-5-methylpyridine-3-carbonyl]amino]benzoyl]-5-methyl-2,3-dihydro-1-benzazepin-4-yl]thiophene-2-carboxylic acid

C38H40N4O5S — CID 155708920

About 5-[1-[4-[[2-[3-ethyl-3-(2-methoxyethyl)azetidin-1-yl]-5-methylpyridine-3-carbonyl]amino]benzoyl]-5-methyl-2,3-dihydro-1-benzazepin-4-yl]thiophene-2-carboxylic acid

5-[1-[4-[[2-[3-ethyl-3-(2-methoxyethyl)azetidin-1-yl]-5-methylpyridine-3-carbonyl]amino]benzoyl]-5-methyl-2,3-dihydro-1-benzazepin-4-yl]thiophene-2-carboxylic acid (PubChem CID 155708920) has the molecular formula C38H40N4O5S and a molecular weight of 664.83 g/mol. Its IUPAC name is 5-[1-[4-[[2-[3-ethyl-3-(2-methoxyethyl)azetidin-1-yl]-5-methylpyridine-3-carbonyl]amino]benzoyl]-5-methyl-2,3-dihydro-1-benzazepin-4-yl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[1-[4-[[2-[3-ethyl-3-(2-methoxyethyl)azetidin-1-yl]-5-methylpyridine-3-carbonyl]amino]benzoyl]-5-methyl-2,3-dihydro-1-benzazepin-4-yl]thiophene-2-carboxylic acid
• PubChem CID: 155708920
• Molecular Formula: C38H40N4O5S
• Molecular Weight: 664.83 g/mol
• Exact Mass: 664.27
• IUPAC Name: 5-[1-[4-[[2-[3-ethyl-3-(2-methoxyethyl)azetidin-1-yl]-5-methylpyridine-3-carbonyl]amino]benzoyl]-5-methyl-2,3-dihydro-1-benzazepin-4-yl]thiophene-2-carboxylic acid
• SMILES: CCC1(CCOC)CN(c2ncc(C)cc2C(=O)Nc2ccc(C(=O)N3CCC(c4ccc(C(=O)O)s4)=C(C)c4ccccc43)cc2)C1
• InChI: InChI=1S/C38H40N4O5S/c1-5-38(17-19-47-4)22-41(23-38)34-30(20-24(2)21-39-34)35(43)40-27-12-10-26(11-13-27)36(44)42-18-16-29(32-14-15-33(48-32)37(45)46)25(3)28-8-6-7-9-31(28)42/h6-15,20-21H,5,16-19,22-23H2,1-4H3,(H,40,43)(H,45,46)
• InChIKey: YDJAQIZBMUGNQC-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 112.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.83
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-[[2-[3-ethyl-3-(2-methoxyethyl)azetidin-1-yl]-5-methylpyridine-3-carbonyl]amino]benzoyl]-5-methyl-2,3-dihydro-1-benzazepin-4-yl]thiophene-2-carboxylic acid?

The IUPAC name of 5-[1-[4-[[2-[3-ethyl-3-(2-methoxyethyl)azetidin-1-yl]-5-methylpyridine-3-carbonyl]amino]benzoyl]-5-methyl-2,3-dihydro-1-benzazepin-4-yl]thiophene-2-carboxylic acid (CID 155708920) is 5-[1-[4-[[2-[3-ethyl-3-(2-methoxyethyl)azetidin-1-yl]-5-methylpyridine-3-carbonyl]amino]benzoyl]-5-methyl-2,3-dihydro-1-benzazepin-4-yl]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-[1-[4-[[2-[3-ethyl-3-(2-methoxyethyl)azetidin-1-yl]-5-methylpyridine-3-carbonyl]amino]benzoyl]-5-methyl-2,3-dihydro-1-benzazepin-4-yl]thiophene-2-carboxylic acid?

The canonical SMILES for 5-[1-[4-[[2-[3-ethyl-3-(2-methoxyethyl)azetidin-1-yl]-5-methylpyridine-3-carbonyl]amino]benzoyl]-5-methyl-2,3-dihydro-1-benzazepin-4-yl]thiophene-2-carboxylic acid is CCC1(CCOC)CN(c2ncc(C)cc2C(=O)Nc2ccc(C(=O)N3CCC(c4ccc(C(=O)O)s4)=C(C)c4ccccc43)cc2)C1.

What is the InChIKey of 5-[1-[4-[[2-[3-ethyl-3-(2-methoxyethyl)azetidin-1-yl]-5-methylpyridine-3-carbonyl]amino]benzoyl]-5-methyl-2,3-dihydro-1-benzazepin-4-yl]thiophene-2-carboxylic acid?

The InChIKey is YDJAQIZBMUGNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N4O5S/c1-5-38(17-19-47-4)22-41(23-38)34-30(20-24(2)21-39-34)35(43)40-27-12-10-26(11-13-27)36(44)42-18-16-29(32-14-15-33(48-32)37(45)46)25(3)28-8-6-7-9-31(28)42/h6-15,20-21H,5,16-19,22-23H2,1-4H3,(H,40,43)(H,45,46).

What are the key properties of 5-[1-[4-[[2-[3-ethyl-3-(2-methoxyethyl)azetidin-1-yl]-5-methylpyridine-3-carbonyl]amino]benzoyl]-5-methyl-2,3-dihydro-1-benzazepin-4-yl]thiophene-2-carboxylic acid?

5-[1-[4-[[2-[3-ethyl-3-(2-methoxyethyl)azetidin-1-yl]-5-methylpyridine-3-carbonyl]amino]benzoyl]-5-methyl-2,3-dihydro-1-benzazepin-4-yl]thiophene-2-carboxylic acid has a molecular weight of 664.83 g/mol, XLogP of 7.64, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[4-[[2-[3-ethyl-3-(2-methoxyethyl)azetidin-1-yl]-5-methylpyridine-3-carbonyl]amino]benzoyl]-5-methyl-2,3-dihydro-1-benzazepin-4-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 155708920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).