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

C21H17ClN2O3S — CID 163896997

IUPAC2-chloro-N-[2-[(3-formylphenyl)methyl]-1-oxo-3H-isoindol-4-yl]-2,3-dihydrothiophene-5-carboxamide
SMILESO=Cc1cccc(CN2Cc3c(NC(=O)C4=CCC(Cl)S4)cccc3C2=O)c1
InChIInChI=1S/C21H17ClN2O3S/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/h1-7,9,12,19H,8,10-11H2,(H,23,26)
InChIKeyQGNCDILHCMVTDZ-UHFFFAOYSA-N
MW412.90 g/mol
LogP4.18
Rot. Bonds5

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

2-chloro-N-[2-[(3-formylphenyl)methyl]-1-oxo-3H-isoindol-4-yl]-2,3-dihydrothiophene-5-carboxamide (PubChem CID 163896997) has the molecular formula C21H17ClN2O3S and a molecular weight of 412.90 g/mol. Its IUPAC name is 2-chloro-N-[2-[(3-formylphenyl)methyl]-1-oxo-3H-isoindol-4-yl]-2,3-dihydrothiophene-5-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[2-[(3-formylphenyl)methyl]-1-oxo-3H-isoindol-4-yl]-2,3-dihydrothiophene-5-carboxamide
PubChem CID163896997
Molecular FormulaC21H17ClN2O3S
Molecular Weight412.90 g/mol
Exact Mass412.06
IUPAC Name2-chloro-N-[2-[(3-formylphenyl)methyl]-1-oxo-3H-isoindol-4-yl]-2,3-dihydrothiophene-5-carboxamide
SMILESO=Cc1cccc(CN2Cc3c(NC(=O)C4=CCC(Cl)S4)cccc3C2=O)c1
InChIInChI=1S/C21H17ClN2O3S/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/h1-7,9,12,19H,8,10-11H2,(H,23,26)
InChIKeyQGNCDILHCMVTDZ-UHFFFAOYSA-N
XLogP4.18
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[(3-formylphenyl)methyl]-1-oxo-3H-isoindol-4-yl]-2,3-dihydrothiophene-5-carboxamide?
The IUPAC name of 2-chloro-N-[2-[(3-formylphenyl)methyl]-1-oxo-3H-isoindol-4-yl]-2,3-dihydrothiophene-5-carboxamide (CID 163896997) is 2-chloro-N-[2-[(3-formylphenyl)methyl]-1-oxo-3H-isoindol-4-yl]-2,3-dihydrothiophene-5-carboxamide.
What is the SMILES notation for 2-chloro-N-[2-[(3-formylphenyl)methyl]-1-oxo-3H-isoindol-4-yl]-2,3-dihydrothiophene-5-carboxamide?
The canonical SMILES for 2-chloro-N-[2-[(3-formylphenyl)methyl]-1-oxo-3H-isoindol-4-yl]-2,3-dihydrothiophene-5-carboxamide is O=Cc1cccc(CN2Cc3c(NC(=O)C4=CCC(Cl)S4)cccc3C2=O)c1.
What is the InChIKey of 2-chloro-N-[2-[(3-formylphenyl)methyl]-1-oxo-3H-isoindol-4-yl]-2,3-dihydrothiophene-5-carboxamide?
The InChIKey is QGNCDILHCMVTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O3S/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/h1-7,9,12,19H,8,10-11H2,(H,23,26).
What are the key properties of 2-chloro-N-[2-[(3-formylphenyl)methyl]-1-oxo-3H-isoindol-4-yl]-2,3-dihydrothiophene-5-carboxamide?
2-chloro-N-[2-[(3-formylphenyl)methyl]-1-oxo-3H-isoindol-4-yl]-2,3-dihydrothiophene-5-carboxamide has a molecular weight of 412.90 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[(3-formylphenyl)methyl]-1-oxo-3H-isoindol-4-yl]-2,3-dihydrothiophene-5-carboxamide is sourced from PubChem (CID 163896997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).