N-[(R)-(2-amino-5-chloro-4-pyridinyl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide

C25H25ClN4O3S2 — CID 127042206

About N-[(R)-(2-amino-5-chloro-4-pyridinyl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide

N-[(R)-(2-amino-5-chloro-4-pyridinyl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide (PubChem CID 127042206) has the molecular formula C25H25ClN4O3S2 and a molecular weight of 529.09 g/mol. Its IUPAC name is N-[(R)-(2-amino-5-chloro-4-pyridinyl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide.

Molecular Properties

• Compound Name: N-[(R)-(2-amino-5-chloro-4-pyridinyl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide
• PubChem CID: 127042206
• Molecular Formula: C25H25ClN4O3S2
• Molecular Weight: 529.09 g/mol
• Exact Mass: 528.11
• IUPAC Name: N-[(R)-(2-amino-5-chloro-4-pyridinyl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide
• SMILES: CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4cc(N)ncc4Cl)sc23)c1
• InChI: InChI=1S/C25H25ClN4O3S2/c1-25(2,31)15-8-9-28-20(11-15)17-5-3-4-14-10-21(34-24(14)17)23(30-35(32,33)16-6-7-16)18-12-22(27)29-13-19(18)26/h3-5,8-13,16,23,30-31H,6-7H2,1-2H3,(H2,27,29)/t23-/m1/s1
• InChIKey: RYKXFQZROPRKSX-HSZRJFAPSA-N
• XLogP: 4.99
• TPSA: 118.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.09
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(R)-(2-amino-5-chloro-4-pyridinyl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide?

The IUPAC name of N-[(R)-(2-amino-5-chloro-4-pyridinyl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide (CID 127042206) is N-[(R)-(2-amino-5-chloro-4-pyridinyl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide.

What is the SMILES notation for N-[(R)-(2-amino-5-chloro-4-pyridinyl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide?

The canonical SMILES for N-[(R)-(2-amino-5-chloro-4-pyridinyl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide is CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4cc(N)ncc4Cl)sc23)c1.

What is the InChIKey of N-[(R)-(2-amino-5-chloro-4-pyridinyl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide?

The InChIKey is RYKXFQZROPRKSX-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H25ClN4O3S2/c1-25(2,31)15-8-9-28-20(11-15)17-5-3-4-14-10-21(34-24(14)17)23(30-35(32,33)16-6-7-16)18-12-22(27)29-13-19(18)26/h3-5,8-13,16,23,30-31H,6-7H2,1-2H3,(H2,27,29)/t23-/m1/s1.

What are the key properties of N-[(R)-(2-amino-5-chloro-4-pyridinyl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide?

N-[(R)-(2-amino-5-chloro-4-pyridinyl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide has a molecular weight of 529.09 g/mol, XLogP of 4.99, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(R)-(2-amino-5-chloro-4-pyridinyl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide is sourced from PubChem (CID 127042206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).