ethyl (2S)-2-[2-(5-chlorothiophen-2-yl)ethenylsulfonyl-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]amino]propanoate

C25H30ClN3O5S2 — CID 69123170

About ethyl (2S)-2-[2-(5-chlorothiophen-2-yl)ethenylsulfonyl-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]amino]propanoate

ethyl (2S)-2-[2-(5-chlorothiophen-2-yl)ethenylsulfonyl-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]amino]propanoate (PubChem CID 69123170) has the molecular formula C25H30ClN3O5S2 and a molecular weight of 552.12 g/mol. Its IUPAC name is ethyl (2S)-2-[2-(5-chlorothiophen-2-yl)ethenylsulfonyl-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[2-(5-chlorothiophen-2-yl)ethenylsulfonyl-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]amino]propanoate
• PubChem CID: 69123170
• Molecular Formula: C25H30ClN3O5S2
• Molecular Weight: 552.12 g/mol
• Exact Mass: 551.13
• IUPAC Name: ethyl (2S)-2-[2-(5-chlorothiophen-2-yl)ethenylsulfonyl-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]amino]propanoate
• SMILES: CCOC(=O)[C@H](C)N([C@H]1CCN(c2ccc3c(c2)CCCNC3)C1=O)S(=O)(=O)C=Cc1ccc(Cl)s1
• InChI: InChI=1S/C25H30ClN3O5S2/c1-3-34-25(31)17(2)29(36(32,33)14-11-21-8-9-23(26)35-21)22-10-13-28(24(22)30)20-7-6-19-16-27-12-4-5-18(19)15-20/h6-9,11,14-15,17,22,27H,3-5,10,12-13,16H2,1-2H3/t17-,22-/m0/s1
• InChIKey: OUJBFVRJDVJVNS-JTSKRJEESA-N
• XLogP: 3.80
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.12
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[2-(5-chlorothiophen-2-yl)ethenylsulfonyl-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]amino]propanoate?

The IUPAC name of ethyl (2S)-2-[2-(5-chlorothiophen-2-yl)ethenylsulfonyl-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]amino]propanoate (CID 69123170) is ethyl (2S)-2-[2-(5-chlorothiophen-2-yl)ethenylsulfonyl-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]amino]propanoate.

What is the SMILES notation for ethyl (2S)-2-[2-(5-chlorothiophen-2-yl)ethenylsulfonyl-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]amino]propanoate?

The canonical SMILES for ethyl (2S)-2-[2-(5-chlorothiophen-2-yl)ethenylsulfonyl-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]amino]propanoate is CCOC(=O)[C@H](C)N([C@H]1CCN(c2ccc3c(c2)CCCNC3)C1=O)S(=O)(=O)C=Cc1ccc(Cl)s1.

What is the InChIKey of ethyl (2S)-2-[2-(5-chlorothiophen-2-yl)ethenylsulfonyl-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]amino]propanoate?

The InChIKey is OUJBFVRJDVJVNS-JTSKRJEESA-N. The full InChI is InChI=1S/C25H30ClN3O5S2/c1-3-34-25(31)17(2)29(36(32,33)14-11-21-8-9-23(26)35-21)22-10-13-28(24(22)30)20-7-6-19-16-27-12-4-5-18(19)15-20/h6-9,11,14-15,17,22,27H,3-5,10,12-13,16H2,1-2H3/t17-,22-/m0/s1.

What are the key properties of ethyl (2S)-2-[2-(5-chlorothiophen-2-yl)ethenylsulfonyl-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]amino]propanoate?

ethyl (2S)-2-[2-(5-chlorothiophen-2-yl)ethenylsulfonyl-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]amino]propanoate has a molecular weight of 552.12 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[2-(5-chlorothiophen-2-yl)ethenylsulfonyl-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]amino]propanoate is sourced from PubChem (CID 69123170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).