5-chloro-N-[2-[(3-formylphenyl)methyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide

C21H15ClN2O3S — CID 22337089

IUPAC5-chloro-N-[2-[(3-formylphenyl)methyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide
SMILESO=Cc1cccc(CN2Cc3c(NC(=O)c4ccc(Cl)s4)cccc3C2=O)c1
InChIInChI=1S/C21H15ClN2O3S/c22-19-8-7-18(28-19)20(26)23-17-6-2-5-15-16(17)11-24(21(15)27)10-13-3-1-4-14(9-13)12-25/h1-9,12H,10-11H2,(H,23,26)
InChIKeyAILCWXYTFJEGHW-UHFFFAOYSA-N
MW410.88 g/mol
LogP4.62
Rot. Bonds5

About 5-chloro-N-[2-[(3-formylphenyl)methyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide

5-chloro-N-[2-[(3-formylphenyl)methyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide (PubChem CID 22337089) has the molecular formula C21H15ClN2O3S and a molecular weight of 410.88 g/mol. Its IUPAC name is 5-chloro-N-[2-[(3-formylphenyl)methyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[2-[(3-formylphenyl)methyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide
PubChem CID22337089
Molecular FormulaC21H15ClN2O3S
Molecular Weight410.88 g/mol
Exact Mass410.05
IUPAC Name5-chloro-N-[2-[(3-formylphenyl)methyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide
SMILESO=Cc1cccc(CN2Cc3c(NC(=O)c4ccc(Cl)s4)cccc3C2=O)c1
InChIInChI=1S/C21H15ClN2O3S/c22-19-8-7-18(28-19)20(26)23-17-6-2-5-15-16(17)11-24(21(15)27)10-13-3-1-4-14(9-13)12-25/h1-9,12H,10-11H2,(H,23,26)
InChIKeyAILCWXYTFJEGHW-UHFFFAOYSA-N
XLogP4.62
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-[(4-fluoroanilino)methyl]phenyl]methyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide
CID 22337087
5-chloro-N-[1-oxo-2-(3-oxo-3-piperazin-1-ylpropyl)-3H-isoindol-4-yl]thiophene-2-carboxamide
CID 18440691
5-chloro-N-[2-[2-[3-[1-[2-(dimethylamino)ethyl]cyclopropyl]phenyl]ethyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide
CID 91286113
4-[1-(5-chlorothiophen-2-yl)ethenylamino]-2-[[3-(3-hydroxy-2-oxopiperidin-1-yl)phenyl]methyl]-3H-isoindol-1-one
CID 70311286
5-chloro-N-[6-[(3-iodophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide
CID 58137705
5-chloro-N-[6-[(3-iodophenyl)methyl]-2-methyl-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]thiophene-2-carboxamide
CID 58137716
5-chloro-N-[2-[(3-iodo-4-methoxyphenyl)methyl]-3-oxo-1H-isoindol-4-yl]thiophene-2-carboxamide
CID 24810979
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-[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-[1,3-dioxo-2-[[3-[(pyrrolidin-1-ylamino)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide;hydrochloride
CID 158307621
3-chloro-N-[1-oxo-2-[[3-[(pyridin-4-ylmethylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide
CID 87890724

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-[(3-formylphenyl)methyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[2-[(3-formylphenyl)methyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide (CID 22337089) is 5-chloro-N-[2-[(3-formylphenyl)methyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[2-[(3-formylphenyl)methyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[2-[(3-formylphenyl)methyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide is O=Cc1cccc(CN2Cc3c(NC(=O)c4ccc(Cl)s4)cccc3C2=O)c1.
What is the InChIKey of 5-chloro-N-[2-[(3-formylphenyl)methyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide?
The InChIKey is AILCWXYTFJEGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O3S/c22-19-8-7-18(28-19)20(26)23-17-6-2-5-15-16(17)11-24(21(15)27)10-13-3-1-4-14(9-13)12-25/h1-9,12H,10-11H2,(H,23,26).
What are the key properties of 5-chloro-N-[2-[(3-formylphenyl)methyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide?
5-chloro-N-[2-[(3-formylphenyl)methyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide has a molecular weight of 410.88 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-[(3-formylphenyl)methyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 22337089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).