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

C28H30ClN3O2S — CID 91286113

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

5-chloro-N-[2-[2-[3-[1-[2-(dimethylamino)ethyl]cyclopropyl]phenyl]ethyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide (PubChem CID 91286113) has the molecular formula C28H30ClN3O2S and a molecular weight of 508.09 g/mol. Its IUPAC name is 5-chloro-N-[2-[2-[3-[1-[2-(dimethylamino)ethyl]cyclopropyl]phenyl]ethyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[2-[2-[3-[1-[2-(dimethylamino)ethyl]cyclopropyl]phenyl]ethyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide
• PubChem CID: 91286113
• Molecular Formula: C28H30ClN3O2S
• Molecular Weight: 508.09 g/mol
• Exact Mass: 507.17
• IUPAC Name: 5-chloro-N-[2-[2-[3-[1-[2-(dimethylamino)ethyl]cyclopropyl]phenyl]ethyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide
• SMILES: CN(C)CCC1(c2cccc(CCN3Cc4c(NC(=O)c5ccc(Cl)s5)cccc4C3=O)c2)CC1
• InChI: InChI=1S/C28H30ClN3O2S/c1-31(2)16-14-28(12-13-28)20-6-3-5-19(17-20)11-15-32-18-22-21(27(32)34)7-4-8-23(22)30-26(33)24-9-10-25(29)35-24/h3-10,17H,11-16,18H2,1-2H3,(H,30,33)
• InChIKey: JQTJKPZUWRNACW-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.09
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 5-chloro-N-[2-[2-[3-[1-[2-(dimethylamino)ethyl]cyclopropyl]phenyl]ethyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide (CID 91286113) is 5-chloro-N-[2-[2-[3-[1-[2-(dimethylamino)ethyl]cyclopropyl]phenyl]ethyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide.

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

The canonical SMILES for 5-chloro-N-[2-[2-[3-[1-[2-(dimethylamino)ethyl]cyclopropyl]phenyl]ethyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide is CN(C)CCC1(c2cccc(CCN3Cc4c(NC(=O)c5ccc(Cl)s5)cccc4C3=O)c2)CC1.

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

The InChIKey is JQTJKPZUWRNACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O2S/c1-31(2)16-14-28(12-13-28)20-6-3-5-19(17-20)11-15-32-18-22-21(27(32)34)7-4-8-23(22)30-26(33)24-9-10-25(29)35-24/h3-10,17H,11-16,18H2,1-2H3,(H,30,33).

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

5-chloro-N-[2-[2-[3-[1-[2-(dimethylamino)ethyl]cyclopropyl]phenyl]ethyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide has a molecular weight of 508.09 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[2-[2-[3-[1-[2-(dimethylamino)ethyl]cyclopropyl]phenyl]ethyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 91286113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).