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

C26H21ClN4O2S — CID 20824146

IUPAC5-chloro-N-[1-oxo-2-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]thiophene-2-carboxamide
SMILESO=C(Nc1cccc2c1CN(Cc1cccc(CNc3ccccn3)c1)C2=O)c1ccc(Cl)s1
InChIInChI=1S/C26H21ClN4O2S/c27-23-11-10-22(34-23)25(32)30-21-8-4-7-19-20(21)16-31(26(19)33)15-18-6-3-5-17(13-18)14-29-24-9-1-2-12-28-24/h1-13H,14-16H2,(H,28,29)(H,30,32)
InChIKeyBCXCCGFQTIRORE-UHFFFAOYSA-N
MW489.00 g/mol
LogP5.82
Rot. Bonds7

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

5-chloro-N-[1-oxo-2-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]thiophene-2-carboxamide (PubChem CID 20824146) has the molecular formula C26H21ClN4O2S and a molecular weight of 489.00 g/mol. Its IUPAC name is 5-chloro-N-[1-oxo-2-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[1-oxo-2-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]thiophene-2-carboxamide
PubChem CID20824146
Molecular FormulaC26H21ClN4O2S
Molecular Weight489.00 g/mol
Exact Mass488.11
IUPAC Name5-chloro-N-[1-oxo-2-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]thiophene-2-carboxamide
SMILESO=C(Nc1cccc2c1CN(Cc1cccc(CNc3ccccn3)c1)C2=O)c1ccc(Cl)s1
InChIInChI=1S/C26H21ClN4O2S/c27-23-11-10-22(34-23)25(32)30-21-8-4-7-19-20(21)16-31(26(19)33)15-18-6-3-5-17(13-18)14-29-24-9-1-2-12-28-24/h1-13H,14-16H2,(H,28,29)(H,30,32)
InChIKeyBCXCCGFQTIRORE-UHFFFAOYSA-N
XLogP5.82
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.00
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-oxo-2-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[1-oxo-2-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]thiophene-2-carboxamide (CID 20824146) is 5-chloro-N-[1-oxo-2-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[1-oxo-2-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[1-oxo-2-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]thiophene-2-carboxamide is O=C(Nc1cccc2c1CN(Cc1cccc(CNc3ccccn3)c1)C2=O)c1ccc(Cl)s1.
What is the InChIKey of 5-chloro-N-[1-oxo-2-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]thiophene-2-carboxamide?
The InChIKey is BCXCCGFQTIRORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4O2S/c27-23-11-10-22(34-23)25(32)30-21-8-4-7-19-20(21)16-31(26(19)33)15-18-6-3-5-17(13-18)14-29-24-9-1-2-12-28-24/h1-13H,14-16H2,(H,28,29)(H,30,32).
What are the key properties of 5-chloro-N-[1-oxo-2-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]thiophene-2-carboxamide?
5-chloro-N-[1-oxo-2-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]thiophene-2-carboxamide has a molecular weight of 489.00 g/mol, XLogP of 5.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-oxo-2-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 20824146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).