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

C26H19ClN4O3S — CID 20824127

IUPAC5-chloro-N-[1,3-dioxo-2-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide
SMILESO=C(Nc1cccc2c1C(=O)N(Cc1cccc(CNc3ccccn3)c1)C2=O)c1ccc(Cl)s1
InChIInChI=1S/C26H19ClN4O3S/c27-21-11-10-20(35-21)24(32)30-19-8-4-7-18-23(19)26(34)31(25(18)33)15-17-6-3-5-16(13-17)14-29-22-9-1-2-12-28-22/h1-13H,14-15H2,(H,28,29)(H,30,32)
InChIKeyMDSBGQFCGSNHFN-UHFFFAOYSA-N
MW502.98 g/mol
LogP5.46
Rot. Bonds7

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

5-chloro-N-[1,3-dioxo-2-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide (PubChem CID 20824127) has the molecular formula C26H19ClN4O3S and a molecular weight of 502.98 g/mol. Its IUPAC name is 5-chloro-N-[1,3-dioxo-2-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[1,3-dioxo-2-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide
PubChem CID20824127
Molecular FormulaC26H19ClN4O3S
Molecular Weight502.98 g/mol
Exact Mass502.09
IUPAC Name5-chloro-N-[1,3-dioxo-2-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide
SMILESO=C(Nc1cccc2c1C(=O)N(Cc1cccc(CNc3ccccn3)c1)C2=O)c1ccc(Cl)s1
InChIInChI=1S/C26H19ClN4O3S/c27-21-11-10-20(35-21)24(32)30-19-8-4-7-18-23(19)26(34)31(25(18)33)15-17-6-3-5-16(13-17)14-29-22-9-1-2-12-28-22/h1-13H,14-15H2,(H,28,29)(H,30,32)
InChIKeyMDSBGQFCGSNHFN-UHFFFAOYSA-N
XLogP5.46
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.98
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[1,3-dioxo-2-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[1,3-dioxo-2-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide (CID 20824127) is 5-chloro-N-[1,3-dioxo-2-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[1,3-dioxo-2-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[1,3-dioxo-2-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide is O=C(Nc1cccc2c1C(=O)N(Cc1cccc(CNc3ccccn3)c1)C2=O)c1ccc(Cl)s1.
What is the InChIKey of 5-chloro-N-[1,3-dioxo-2-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide?
The InChIKey is MDSBGQFCGSNHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN4O3S/c27-21-11-10-20(35-21)24(32)30-19-8-4-7-18-23(19)26(34)31(25(18)33)15-17-6-3-5-16(13-17)14-29-22-9-1-2-12-28-22/h1-13H,14-15H2,(H,28,29)(H,30,32).
What are the key properties of 5-chloro-N-[1,3-dioxo-2-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide?
5-chloro-N-[1,3-dioxo-2-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide has a molecular weight of 502.98 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1,3-dioxo-2-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 20824127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).