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

C27H21ClFN3O2S — CID 22337087

IUPAC5-chloro-N-[2-[[3-[(4-fluoroanilino)methyl]phenyl]methyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide
SMILESO=C(Nc1cccc2c1CN(Cc1cccc(CNc3ccc(F)cc3)c1)C2=O)c1ccc(Cl)s1
InChIInChI=1S/C27H21ClFN3O2S/c28-25-12-11-24(35-25)26(33)31-23-6-2-5-21-22(23)16-32(27(21)34)15-18-4-1-3-17(13-18)14-30-20-9-7-19(29)8-10-20/h1-13,30H,14-16H2,(H,31,33)
InChIKeyNIEVYIJREHUIPO-UHFFFAOYSA-N
MW506.00 g/mol
LogP6.56
Rot. Bonds7

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

5-chloro-N-[2-[[3-[(4-fluoroanilino)methyl]phenyl]methyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide (PubChem CID 22337087) has the molecular formula C27H21ClFN3O2S and a molecular weight of 506.00 g/mol. Its IUPAC name is 5-chloro-N-[2-[[3-[(4-fluoroanilino)methyl]phenyl]methyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[2-[[3-[(4-fluoroanilino)methyl]phenyl]methyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide
PubChem CID22337087
Molecular FormulaC27H21ClFN3O2S
Molecular Weight506.00 g/mol
Exact Mass505.10
IUPAC Name5-chloro-N-[2-[[3-[(4-fluoroanilino)methyl]phenyl]methyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide
SMILESO=C(Nc1cccc2c1CN(Cc1cccc(CNc3ccc(F)cc3)c1)C2=O)c1ccc(Cl)s1
InChIInChI=1S/C27H21ClFN3O2S/c28-25-12-11-24(35-25)26(33)31-23-6-2-5-21-22(23)16-32(27(21)34)15-18-4-1-3-17(13-18)14-30-20-9-7-19(29)8-10-20/h1-13,30H,14-16H2,(H,31,33)
InChIKeyNIEVYIJREHUIPO-UHFFFAOYSA-N
XLogP6.56
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.00
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-chloro-N-[2-[[3-[(4-fluoroanilino)methyl]phenyl]methyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-[[3-[(4-fluoroanilino)methyl]phenyl]methyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[2-[[3-[(4-fluoroanilino)methyl]phenyl]methyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide (CID 22337087) is 5-chloro-N-[2-[[3-[(4-fluoroanilino)methyl]phenyl]methyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[2-[[3-[(4-fluoroanilino)methyl]phenyl]methyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[2-[[3-[(4-fluoroanilino)methyl]phenyl]methyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide is O=C(Nc1cccc2c1CN(Cc1cccc(CNc3ccc(F)cc3)c1)C2=O)c1ccc(Cl)s1.
What is the InChIKey of 5-chloro-N-[2-[[3-[(4-fluoroanilino)methyl]phenyl]methyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide?
The InChIKey is NIEVYIJREHUIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClFN3O2S/c28-25-12-11-24(35-25)26(33)31-23-6-2-5-21-22(23)16-32(27(21)34)15-18-4-1-3-17(13-18)14-30-20-9-7-19(29)8-10-20/h1-13,30H,14-16H2,(H,31,33).
What are the key properties of 5-chloro-N-[2-[[3-[(4-fluoroanilino)methyl]phenyl]methyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide?
5-chloro-N-[2-[[3-[(4-fluoroanilino)methyl]phenyl]methyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide has a molecular weight of 506.00 g/mol, XLogP of 6.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-[[3-[(4-fluoroanilino)methyl]phenyl]methyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 22337087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).