5-chloro-N-[2-[2-(3-cyanophenyl)ethyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide

C22H14ClN3O3S — CID 22337106

IUPAC5-chloro-N-[2-[2-(3-cyanophenyl)ethyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide
SMILESN#Cc1cccc(CCN2C(=O)c3cccc(NC(=O)c4ccc(Cl)s4)c3C2=O)c1
InChIInChI=1S/C22H14ClN3O3S/c23-18-8-7-17(30-18)20(27)25-16-6-2-5-15-19(16)22(29)26(21(15)28)10-9-13-3-1-4-14(11-13)12-24/h1-8,11H,9-10H2,(H,25,27)
InChIKeyNFRQKKDHRDYQGN-UHFFFAOYSA-N
MW435.89 g/mol
LogP4.36
Rot. Bonds5

About 5-chloro-N-[2-[2-(3-cyanophenyl)ethyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide

5-chloro-N-[2-[2-(3-cyanophenyl)ethyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide (PubChem CID 22337106) has the molecular formula C22H14ClN3O3S and a molecular weight of 435.89 g/mol. Its IUPAC name is 5-chloro-N-[2-[2-(3-cyanophenyl)ethyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[2-[2-(3-cyanophenyl)ethyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide
PubChem CID22337106
Molecular FormulaC22H14ClN3O3S
Molecular Weight435.89 g/mol
Exact Mass435.04
IUPAC Name5-chloro-N-[2-[2-(3-cyanophenyl)ethyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide
SMILESN#Cc1cccc(CCN2C(=O)c3cccc(NC(=O)c4ccc(Cl)s4)c3C2=O)c1
InChIInChI=1S/C22H14ClN3O3S/c23-18-8-7-17(30-18)20(27)25-16-6-2-5-15-19(16)22(29)26(21(15)28)10-9-13-3-1-4-14(11-13)12-24/h1-8,11H,9-10H2,(H,25,27)
InChIKeyNFRQKKDHRDYQGN-UHFFFAOYSA-N
XLogP4.36
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.89
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-[2-[2-(4-cyanophenyl)ethyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide
CID 22337016
5-chloro-N-[2-[(4-methylphenyl)methyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide
CID 143585294
3-[2-(4-amino-1,3-dioxoisoindol-2-yl)ethyl]benzonitrile
CID 22337033
5-chloro-N-[1,3-dioxo-2-[[3-[(pyrrolidin-1-ylamino)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide
CID 20824139
5-chloro-N-[1,3-dioxo-2-[(3-pyridin-2-ylphenyl)methyl]isoindol-4-yl]thiophene-2-carboxamide
CID 20824129
5-chloro-N-[1,3-dioxo-2-[[3-[(pyrrolidin-1-ylamino)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide;hydrochloride
CID 158307621
N-[2-[[3-[(2Z)-2-amino-2-hydroxyiminoethoxy]phenyl]methyl]-1,3-dioxoisoindol-4-yl]-5-chlorothiophene-2-carboxamide
CID 20824178
tert-butyl-[6-[4-[(5-chlorothiophene-2-carbonyl)amino]-1,3-dioxoisoindol-2-yl]hexyl]carbamic acid
CID 68996149
acetyl chloride;N-[2-[2-(1-acetylpiperidin-4-yl)ethyl]-1,3-dioxoisoindol-4-yl]-5-chlorothiophene-2-carboxamide;5-chloro-N-[1,3-dioxo-2-(2-piperidin-4-ylethyl)isoindol-4-yl]thiophene-2-carboxamide
CID 158179001
5-chloro-N-[2-[[3-[1-(4,5-dihydro-1H-imidazol-2-yl)ethoxy]phenyl]methyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 159655244
5-chloro-N-[1,3-dioxo-2-[[3-(7H-purin-8-ylmethoxy)phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide
CID 20824137
5-chloro-N-(5-cyano-2-methylphenyl)thiophene-2-carboxamide
CID 55037313

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-[2-(3-cyanophenyl)ethyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[2-[2-(3-cyanophenyl)ethyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide (CID 22337106) is 5-chloro-N-[2-[2-(3-cyanophenyl)ethyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[2-[2-(3-cyanophenyl)ethyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[2-[2-(3-cyanophenyl)ethyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide is N#Cc1cccc(CCN2C(=O)c3cccc(NC(=O)c4ccc(Cl)s4)c3C2=O)c1.
What is the InChIKey of 5-chloro-N-[2-[2-(3-cyanophenyl)ethyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide?
The InChIKey is NFRQKKDHRDYQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClN3O3S/c23-18-8-7-17(30-18)20(27)25-16-6-2-5-15-19(16)22(29)26(21(15)28)10-9-13-3-1-4-14(11-13)12-24/h1-8,11H,9-10H2,(H,25,27).
What are the key properties of 5-chloro-N-[2-[2-(3-cyanophenyl)ethyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide?
5-chloro-N-[2-[2-(3-cyanophenyl)ethyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide has a molecular weight of 435.89 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-[2-(3-cyanophenyl)ethyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 22337106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).