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

C25H24Cl2N4O3S — CID 158307621

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

5-chloro-N-[1,3-dioxo-2-[[3-[(pyrrolidin-1-ylamino)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide;hydrochloride (PubChem CID 158307621) has the molecular formula C25H24Cl2N4O3S and a molecular weight of 531.47 g/mol. Its IUPAC name is 5-chloro-N-[1,3-dioxo-2-[[3-[(pyrrolidin-1-ylamino)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 5-chloro-N-[1,3-dioxo-2-[[3-[(pyrrolidin-1-ylamino)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide;hydrochloride
• PubChem CID: 158307621
• Molecular Formula: C25H24Cl2N4O3S
• Molecular Weight: 531.47 g/mol
• Exact Mass: 530.09
• IUPAC Name: 5-chloro-N-[1,3-dioxo-2-[[3-[(pyrrolidin-1-ylamino)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide;hydrochloride
• SMILES: Cl.O=C(Nc1cccc2c1C(=O)N(Cc1cccc(CNN3CCCC3)c1)C2=O)c1ccc(Cl)s1
• InChI: InChI=1S/C25H23ClN4O3S.ClH/c26-21-10-9-20(34-21)23(31)28-19-8-4-7-18-22(19)25(33)30(24(18)32)15-17-6-3-5-16(13-17)14-27-29-11-1-2-12-29;/h3-10,13,27H,1-2,11-12,14-15H2,(H,28,31);1H
• InChIKey: XAWRKBWYHCAFHD-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.47
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1,3-dioxo-2-[[3-[(pyrrolidin-1-ylamino)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide;hydrochloride?

The IUPAC name of 5-chloro-N-[1,3-dioxo-2-[[3-[(pyrrolidin-1-ylamino)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide;hydrochloride (CID 158307621) is 5-chloro-N-[1,3-dioxo-2-[[3-[(pyrrolidin-1-ylamino)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide;hydrochloride.

What is the SMILES notation for 5-chloro-N-[1,3-dioxo-2-[[3-[(pyrrolidin-1-ylamino)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide;hydrochloride?

The canonical SMILES for 5-chloro-N-[1,3-dioxo-2-[[3-[(pyrrolidin-1-ylamino)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide;hydrochloride is Cl.O=C(Nc1cccc2c1C(=O)N(Cc1cccc(CNN3CCCC3)c1)C2=O)c1ccc(Cl)s1.

What is the InChIKey of 5-chloro-N-[1,3-dioxo-2-[[3-[(pyrrolidin-1-ylamino)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide;hydrochloride?

The InChIKey is XAWRKBWYHCAFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O3S.ClH/c26-21-10-9-20(34-21)23(31)28-19-8-4-7-18-22(19)25(33)30(24(18)32)15-17-6-3-5-16(13-17)14-27-29-11-1-2-12-29;/h3-10,13,27H,1-2,11-12,14-15H2,(H,28,31);1H.

What are the key properties of 5-chloro-N-[1,3-dioxo-2-[[3-[(pyrrolidin-1-ylamino)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide;hydrochloride?

5-chloro-N-[1,3-dioxo-2-[[3-[(pyrrolidin-1-ylamino)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide;hydrochloride has a molecular weight of 531.47 g/mol, XLogP of 4.97, 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-[(pyrrolidin-1-ylamino)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 158307621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).