ethyl 2-[2-(5-chlorothiophen-2-yl)ethenylsulfonyl-[2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-3-yl]amino]acetate;2,2,2-trifluoroacetic acid

C23H26ClF3N4O7S2 — CID 70071232

IUPACethyl 2-[2-(5-chlorothiophen-2-yl)ethenylsulfonyl-[2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-3-yl]amino]acetate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)CN(C1CCN(CCNc2ccncc2)C1=O)S(=O)(=O)C=Cc1ccc(Cl)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25ClN4O5S2.C2HF3O2/c1-2-31-20(27)15-26(33(29,30)14-8-17-3-4-19(22)32-17)18-7-12-25(21(18)28)13-11-24-16-5-9-23-10-6-16;3-2(4,5)1(6)7/h3-6,8-10,14,18H,2,7,11-13,15H2,1H3,(H,23,24);(H,6,7)
InChIKeyXPEZWKHFVXBFTI-UHFFFAOYSA-N
MW627.06 g/mol
LogP3.31
Rot. Bonds11

About ethyl 2-[2-(5-chlorothiophen-2-yl)ethenylsulfonyl-[2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-3-yl]amino]acetate;2,2,2-trifluoroacetic acid

ethyl 2-[2-(5-chlorothiophen-2-yl)ethenylsulfonyl-[2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-3-yl]amino]acetate;2,2,2-trifluoroacetic acid (PubChem CID 70071232) has the molecular formula C23H26ClF3N4O7S2 and a molecular weight of 627.06 g/mol. Its IUPAC name is ethyl 2-[2-(5-chlorothiophen-2-yl)ethenylsulfonyl-[2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-3-yl]amino]acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 2-[2-(5-chlorothiophen-2-yl)ethenylsulfonyl-[2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-3-yl]amino]acetate;2,2,2-trifluoroacetic acid
PubChem CID70071232
Molecular FormulaC23H26ClF3N4O7S2
Molecular Weight627.06 g/mol
Exact Mass626.09
IUPAC Nameethyl 2-[2-(5-chlorothiophen-2-yl)ethenylsulfonyl-[2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-3-yl]amino]acetate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)CN(C1CCN(CCNc2ccncc2)C1=O)S(=O)(=O)C=Cc1ccc(Cl)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25ClN4O5S2.C2HF3O2/c1-2-31-20(27)15-26(33(29,30)14-8-17-3-4-19(22)32-17)18-7-12-25(21(18)28)13-11-24-16-5-9-23-10-6-16;3-2(4,5)1(6)7/h3-6,8-10,14,18H,2,7,11-13,15H2,1H3,(H,23,24);(H,6,7)
InChIKeyXPEZWKHFVXBFTI-UHFFFAOYSA-N
XLogP3.31
TPSA146.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.06
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[2-(5-chlorothiophen-2-yl)ethenylsulfonyl-[2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-3-yl]amino]acetate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(5-chlorothiophen-2-yl)ethenylsulfonyl-[2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-3-yl]amino]acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 2-[2-(5-chlorothiophen-2-yl)ethenylsulfonyl-[2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-3-yl]amino]acetate;2,2,2-trifluoroacetic acid (CID 70071232) is ethyl 2-[2-(5-chlorothiophen-2-yl)ethenylsulfonyl-[2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-3-yl]amino]acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 2-[2-(5-chlorothiophen-2-yl)ethenylsulfonyl-[2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-3-yl]amino]acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 2-[2-(5-chlorothiophen-2-yl)ethenylsulfonyl-[2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-3-yl]amino]acetate;2,2,2-trifluoroacetic acid is CCOC(=O)CN(C1CCN(CCNc2ccncc2)C1=O)S(=O)(=O)C=Cc1ccc(Cl)s1.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 2-[2-(5-chlorothiophen-2-yl)ethenylsulfonyl-[2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-3-yl]amino]acetate;2,2,2-trifluoroacetic acid?
The InChIKey is XPEZWKHFVXBFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O5S2.C2HF3O2/c1-2-31-20(27)15-26(33(29,30)14-8-17-3-4-19(22)32-17)18-7-12-25(21(18)28)13-11-24-16-5-9-23-10-6-16;3-2(4,5)1(6)7/h3-6,8-10,14,18H,2,7,11-13,15H2,1H3,(H,23,24);(H,6,7).
What are the key properties of ethyl 2-[2-(5-chlorothiophen-2-yl)ethenylsulfonyl-[2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-3-yl]amino]acetate;2,2,2-trifluoroacetic acid?
ethyl 2-[2-(5-chlorothiophen-2-yl)ethenylsulfonyl-[2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-3-yl]amino]acetate;2,2,2-trifluoroacetic acid has a molecular weight of 627.06 g/mol, XLogP of 3.31, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(5-chlorothiophen-2-yl)ethenylsulfonyl-[2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-3-yl]amino]acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70071232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).