propan-2-yl 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]acetate;hydrochloride

C25H31Cl2N3O5S2 — CID 69245314

About propan-2-yl 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]acetate;hydrochloride

propan-2-yl 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]acetate;hydrochloride (PubChem CID 69245314) has the molecular formula C25H31Cl2N3O5S2 and a molecular weight of 588.58 g/mol. Its IUPAC name is propan-2-yl 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]acetate;hydrochloride.

Molecular Properties

• Compound Name: propan-2-yl 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]acetate;hydrochloride
• PubChem CID: 69245314
• Molecular Formula: C25H31Cl2N3O5S2
• Molecular Weight: 588.58 g/mol
• Exact Mass: 587.11
• IUPAC Name: propan-2-yl 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]acetate;hydrochloride
• SMILES: CC(C)OC(=O)CN([C@H]1CCN(c2ccc3c(c2)CCCNC3)C1=O)S(=O)(=O)C=Cc1ccc(Cl)s1.Cl
• InChI: InChI=1S/C25H30ClN3O5S2.ClH/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;1H/t22-;/m0./s1
• InChIKey: AGYCMRRHOQFHTN-FTBISJDPSA-N
• XLogP: 4.22
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.58
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 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]acetate;hydrochloride?

The IUPAC name of propan-2-yl 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]acetate;hydrochloride (CID 69245314) is propan-2-yl 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]acetate;hydrochloride.

What is the SMILES notation for propan-2-yl 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]acetate;hydrochloride?

The canonical SMILES for propan-2-yl 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]acetate;hydrochloride is CC(C)OC(=O)CN([C@H]1CCN(c2ccc3c(c2)CCCNC3)C1=O)S(=O)(=O)C=Cc1ccc(Cl)s1.Cl.

What is the InChIKey of propan-2-yl 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]acetate;hydrochloride?

The InChIKey is AGYCMRRHOQFHTN-FTBISJDPSA-N. The full InChI is InChI=1S/C25H30ClN3O5S2.ClH/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;1H/t22-;/m0./s1.

What are the key properties of propan-2-yl 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]acetate;hydrochloride?

propan-2-yl 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]acetate;hydrochloride has a molecular weight of 588.58 g/mol, XLogP of 4.22, 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-[2-(5-chlorothiophen-2-yl)ethenylsulfonyl-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]amino]acetate;hydrochloride is sourced from PubChem (CID 69245314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).