propan-2-yl 2-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]amino]acetate

C25H30ClN3O5S2 — CID 16734336

About propan-2-yl 2-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]amino]acetate

propan-2-yl 2-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]amino]acetate (PubChem CID 16734336) has the molecular formula C25H30ClN3O5S2 and a molecular weight of 552.12 g/mol. Its IUPAC name is propan-2-yl 2-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]amino]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]amino]acetate
• PubChem CID: 16734336
• Molecular Formula: C25H30ClN3O5S2
• Molecular Weight: 552.12 g/mol
• Exact Mass: 551.13
• IUPAC Name: propan-2-yl 2-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]amino]acetate
• SMILES: CC(C)OC(=O)CN([C@H]1CCN(c2ccc3c(c2)CCCNC3)C1=O)S(=O)(=O)/C=C/c1ccc(Cl)s1
• InChI: InChI=1S/C25H30ClN3O5S2/c1-17(2)34-24(30)16-29(36(32,33)13-10-21-7-8-23(26)35-21)22-9-12-28(25(22)31)20-6-5-19-15-27-11-3-4-18(19)14-20/h5-8,10,13-14,17,22,27H,3-4,9,11-12,15-16H2,1-2H3/b13-10+/t22-/m0/s1
• InChIKey: RDCUCLXOWTUVDF-FLSMSTFGSA-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 propan-2-yl 2-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]amino]acetate?

The IUPAC name of propan-2-yl 2-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]amino]acetate (CID 16734336) is propan-2-yl 2-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]amino]acetate.

What is the SMILES notation for propan-2-yl 2-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]amino]acetate?

The canonical SMILES for propan-2-yl 2-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]amino]acetate is CC(C)OC(=O)CN([C@H]1CCN(c2ccc3c(c2)CCCNC3)C1=O)S(=O)(=O)/C=C/c1ccc(Cl)s1.

What is the InChIKey of propan-2-yl 2-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]amino]acetate?

The InChIKey is RDCUCLXOWTUVDF-FLSMSTFGSA-N. The full InChI is InChI=1S/C25H30ClN3O5S2/c1-17(2)34-24(30)16-29(36(32,33)13-10-21-7-8-23(26)35-21)22-9-12-28(25(22)31)20-6-5-19-15-27-11-3-4-18(19)14-20/h5-8,10,13-14,17,22,27H,3-4,9,11-12,15-16H2,1-2H3/b13-10+/t22-/m0/s1.

What are the key properties of propan-2-yl 2-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]amino]acetate?

propan-2-yl 2-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]amino]acetate 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 propan-2-yl 2-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]amino]acetate is sourced from PubChem (CID 16734336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).