5-chloro-N-[6-chloro-2-[2-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]ethyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide

C27H27Cl2N3O2S — CID 91267225

About 5-chloro-N-[6-chloro-2-[2-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]ethyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide

5-chloro-N-[6-chloro-2-[2-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]ethyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide (PubChem CID 91267225) has the molecular formula C27H27Cl2N3O2S and a molecular weight of 528.51 g/mol. Its IUPAC name is 5-chloro-N-[6-chloro-2-[2-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]ethyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[6-chloro-2-[2-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]ethyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide
• PubChem CID: 91267225
• Molecular Formula: C27H27Cl2N3O2S
• Molecular Weight: 528.51 g/mol
• Exact Mass: 527.12
• IUPAC Name: 5-chloro-N-[6-chloro-2-[2-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]ethyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide
• SMILES: CN(C)CC1(c2ccc(CCN3Cc4c(NC(=O)c5ccc(Cl)s5)cc(Cl)cc4C3=O)cc2)CC1
• InChI: InChI=1S/C27H27Cl2N3O2S/c1-31(2)16-27(10-11-27)18-5-3-17(4-6-18)9-12-32-15-21-20(26(32)34)13-19(28)14-22(21)30-25(33)23-7-8-24(29)35-23/h3-8,13-14H,9-12,15-16H2,1-2H3,(H,30,33)
• InChIKey: AVJIPDTXIUUHFG-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.51
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[6-chloro-2-[2-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]ethyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide?

The IUPAC name of 5-chloro-N-[6-chloro-2-[2-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]ethyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide (CID 91267225) is 5-chloro-N-[6-chloro-2-[2-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]ethyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[6-chloro-2-[2-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]ethyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide?

The canonical SMILES for 5-chloro-N-[6-chloro-2-[2-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]ethyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide is CN(C)CC1(c2ccc(CCN3Cc4c(NC(=O)c5ccc(Cl)s5)cc(Cl)cc4C3=O)cc2)CC1.

What is the InChIKey of 5-chloro-N-[6-chloro-2-[2-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]ethyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide?

The InChIKey is AVJIPDTXIUUHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N3O2S/c1-31(2)16-27(10-11-27)18-5-3-17(4-6-18)9-12-32-15-21-20(26(32)34)13-19(28)14-22(21)30-25(33)23-7-8-24(29)35-23/h3-8,13-14H,9-12,15-16H2,1-2H3,(H,30,33).

What are the key properties of 5-chloro-N-[6-chloro-2-[2-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]ethyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide?

5-chloro-N-[6-chloro-2-[2-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]ethyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide has a molecular weight of 528.51 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[6-chloro-2-[2-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]ethyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 91267225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).