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

C22H14ClN3O3S — CID 22337016

IUPAC5-chloro-N-[2-[2-(4-cyanophenyl)ethyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide
SMILESN#Cc1ccc(CCN2C(=O)c3cccc(NC(=O)c4ccc(Cl)s4)c3C2=O)cc1
InChIInChI=1S/C22H14ClN3O3S/c23-18-9-8-17(30-18)20(27)25-16-3-1-2-15-19(16)22(29)26(21(15)28)11-10-13-4-6-14(12-24)7-5-13/h1-9H,10-11H2,(H,25,27)
InChIKeyJFFPNRBTHFCUMO-UHFFFAOYSA-N
MW435.89 g/mol
LogP4.36
Rot. Bonds5

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

5-chloro-N-[2-[2-(4-cyanophenyl)ethyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide (PubChem CID 22337016) has the molecular formula C22H14ClN3O3S and a molecular weight of 435.89 g/mol. Its IUPAC name is 5-chloro-N-[2-[2-(4-cyanophenyl)ethyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[2-[2-(4-cyanophenyl)ethyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide
PubChem CID22337016
Molecular FormulaC22H14ClN3O3S
Molecular Weight435.89 g/mol
Exact Mass435.04
IUPAC Name5-chloro-N-[2-[2-(4-cyanophenyl)ethyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide
SMILESN#Cc1ccc(CCN2C(=O)c3cccc(NC(=O)c4ccc(Cl)s4)c3C2=O)cc1
InChIInChI=1S/C22H14ClN3O3S/c23-18-9-8-17(30-18)20(27)25-16-3-1-2-15-19(16)22(29)26(21(15)28)11-10-13-4-6-14(12-24)7-5-13/h1-9H,10-11H2,(H,25,27)
InChIKeyJFFPNRBTHFCUMO-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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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-[2-(4-cyanophenyl)ethyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[2-[2-(4-cyanophenyl)ethyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide (CID 22337016) is 5-chloro-N-[2-[2-(4-cyanophenyl)ethyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[2-[2-(4-cyanophenyl)ethyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[2-[2-(4-cyanophenyl)ethyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide is N#Cc1ccc(CCN2C(=O)c3cccc(NC(=O)c4ccc(Cl)s4)c3C2=O)cc1.
What is the InChIKey of 5-chloro-N-[2-[2-(4-cyanophenyl)ethyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide?
The InChIKey is JFFPNRBTHFCUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClN3O3S/c23-18-9-8-17(30-18)20(27)25-16-3-1-2-15-19(16)22(29)26(21(15)28)11-10-13-4-6-14(12-24)7-5-13/h1-9H,10-11H2,(H,25,27).
What are the key properties of 5-chloro-N-[2-[2-(4-cyanophenyl)ethyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide?
5-chloro-N-[2-[2-(4-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-(4-cyanophenyl)ethyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 22337016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).