4-[1-(5-chlorothiophen-2-yl)ethenylamino]-2-[[3-(3-hydroxy-2-oxopiperidin-1-yl)phenyl]methyl]-3H-isoindol-1-one

C26H24ClN3O3S — CID 70311286

IUPAC4-[1-(5-chlorothiophen-2-yl)ethenylamino]-2-[[3-(3-hydroxy-2-oxopiperidin-1-yl)phenyl]methyl]-3H-isoindol-1-one
SMILESC=C(Nc1cccc2c1CN(Cc1cccc(N3CCCC(O)C3=O)c1)C2=O)c1ccc(Cl)s1
InChIInChI=1S/C26H24ClN3O3S/c1-16(23-10-11-24(27)34-23)28-21-8-3-7-19-20(21)15-29(25(19)32)14-17-5-2-6-18(13-17)30-12-4-9-22(31)26(30)33/h2-3,5-8,10-11,13,22,28,31H,1,4,9,12,14-15H2
InChIKeyHWABLFVUKGIWLS-UHFFFAOYSA-N
MW494.02 g/mol
LogP5.13
Rot. Bonds6

About 4-[1-(5-chlorothiophen-2-yl)ethenylamino]-2-[[3-(3-hydroxy-2-oxopiperidin-1-yl)phenyl]methyl]-3H-isoindol-1-one

4-[1-(5-chlorothiophen-2-yl)ethenylamino]-2-[[3-(3-hydroxy-2-oxopiperidin-1-yl)phenyl]methyl]-3H-isoindol-1-one (PubChem CID 70311286) has the molecular formula C26H24ClN3O3S and a molecular weight of 494.02 g/mol. Its IUPAC name is 4-[1-(5-chlorothiophen-2-yl)ethenylamino]-2-[[3-(3-hydroxy-2-oxopiperidin-1-yl)phenyl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name4-[1-(5-chlorothiophen-2-yl)ethenylamino]-2-[[3-(3-hydroxy-2-oxopiperidin-1-yl)phenyl]methyl]-3H-isoindol-1-one
PubChem CID70311286
Molecular FormulaC26H24ClN3O3S
Molecular Weight494.02 g/mol
Exact Mass493.12
IUPAC Name4-[1-(5-chlorothiophen-2-yl)ethenylamino]-2-[[3-(3-hydroxy-2-oxopiperidin-1-yl)phenyl]methyl]-3H-isoindol-1-one
SMILESC=C(Nc1cccc2c1CN(Cc1cccc(N3CCCC(O)C3=O)c1)C2=O)c1ccc(Cl)s1
InChIInChI=1S/C26H24ClN3O3S/c1-16(23-10-11-24(27)34-23)28-21-8-3-7-19-20(21)15-29(25(19)32)14-17-5-2-6-18(13-17)30-12-4-9-22(31)26(30)33/h2-3,5-8,10-11,13,22,28,31H,1,4,9,12,14-15H2
InChIKeyHWABLFVUKGIWLS-UHFFFAOYSA-N
XLogP5.13
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.02
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-[2-[(3-formylphenyl)methyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide
CID 22337089
5-chloro-N-[2-[[3-[(4-fluoroanilino)methyl]phenyl]methyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide
CID 22337087
7-[1-(5-aminothiophen-2-yl)ethenylamino]-2-[[3-(2-iminopyrrolidin-1-yl)phenyl]methyl]-3H-isoindol-1-one
CID 89010478
5-chloro-N-[2-[[3-(3-hydroxy-3-methyl-2-oxopiperidin-1-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]thiophene-2-carboxamide
CID 70311269
5-chloro-N-[6-[[3-(2-imino-1,3-oxazolidin-3-yl)phenyl]methyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide;methane;methanesulfonic acid
CID 159460199
5-chloro-N-[1-oxo-2-(3-oxo-3-piperazin-1-ylpropyl)-3H-isoindol-4-yl]thiophene-2-carboxamide
CID 18440691
5-chloro-N-[6-[[3-(2-imino-1,3-oxazolidin-3-yl)phenyl]methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide
CID 23654100
2-chloro-N-[2-[(3-formylphenyl)methyl]-1-oxo-3H-isoindol-4-yl]-2,3-dihydrothiophene-5-carboxamide
CID 163896997
5-chloro-N-[2-[[3-[2-[2-hydroxy-1-(2-pyrrolidin-1-ylethyl)piperidin-3-yl]ethyl]phenyl]methyl]-3-oxo-1H-isoindol-4-yl]thiophene-2-carboxamide
CID 143585305
5-chloro-N-[2-[2-[3-[1-[2-(dimethylamino)ethyl]cyclopropyl]phenyl]ethyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide
CID 91286113
[(5-chlorothiophene-2-carbonyl)-[6-[[3-(2-imino-1,3-oxazolidin-3-yl)phenyl]methyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-4-yl]amino]methanesulfonic acid
CID 87640030
(5-chlorothiophen-2-yl) N-[2-[[3-[3-(2-hydroxypropan-2-yl)-2-oxopiperidin-1-yl]phenyl]methyl]-1-oxo-7,7a-dihydro-3H-isoindol-4-yl]carbamate
CID 68863429

Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-chlorothiophen-2-yl)ethenylamino]-2-[[3-(3-hydroxy-2-oxopiperidin-1-yl)phenyl]methyl]-3H-isoindol-1-one?
The IUPAC name of 4-[1-(5-chlorothiophen-2-yl)ethenylamino]-2-[[3-(3-hydroxy-2-oxopiperidin-1-yl)phenyl]methyl]-3H-isoindol-1-one (CID 70311286) is 4-[1-(5-chlorothiophen-2-yl)ethenylamino]-2-[[3-(3-hydroxy-2-oxopiperidin-1-yl)phenyl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 4-[1-(5-chlorothiophen-2-yl)ethenylamino]-2-[[3-(3-hydroxy-2-oxopiperidin-1-yl)phenyl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 4-[1-(5-chlorothiophen-2-yl)ethenylamino]-2-[[3-(3-hydroxy-2-oxopiperidin-1-yl)phenyl]methyl]-3H-isoindol-1-one is C=C(Nc1cccc2c1CN(Cc1cccc(N3CCCC(O)C3=O)c1)C2=O)c1ccc(Cl)s1.
What is the InChIKey of 4-[1-(5-chlorothiophen-2-yl)ethenylamino]-2-[[3-(3-hydroxy-2-oxopiperidin-1-yl)phenyl]methyl]-3H-isoindol-1-one?
The InChIKey is HWABLFVUKGIWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O3S/c1-16(23-10-11-24(27)34-23)28-21-8-3-7-19-20(21)15-29(25(19)32)14-17-5-2-6-18(13-17)30-12-4-9-22(31)26(30)33/h2-3,5-8,10-11,13,22,28,31H,1,4,9,12,14-15H2.
What are the key properties of 4-[1-(5-chlorothiophen-2-yl)ethenylamino]-2-[[3-(3-hydroxy-2-oxopiperidin-1-yl)phenyl]methyl]-3H-isoindol-1-one?
4-[1-(5-chlorothiophen-2-yl)ethenylamino]-2-[[3-(3-hydroxy-2-oxopiperidin-1-yl)phenyl]methyl]-3H-isoindol-1-one has a molecular weight of 494.02 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-chlorothiophen-2-yl)ethenylamino]-2-[[3-(3-hydroxy-2-oxopiperidin-1-yl)phenyl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 70311286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).