[(1S,3R)-3-[3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate

C20H26N4O4S — CID 176714690

About [(1S,3R)-3-[3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate

[(1S,3R)-3-[3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate (PubChem CID 176714690) has the molecular formula C20H26N4O4S and a molecular weight of 418.52 g/mol. Its IUPAC name is [(1S,3R)-3-[3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate.

Molecular Properties

• Compound Name: [(1S,3R)-3-[3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
• PubChem CID: 176714690
• Molecular Formula: C20H26N4O4S
• Molecular Weight: 418.52 g/mol
• Exact Mass: 418.17
• IUPAC Name: [(1S,3R)-3-[3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
• SMILES: CC(C)NC(=O)O[C@H]1CC[C@@H](c2cc(Nc3ccc4c(c3)CS(=O)(=O)C4)n[nH]2)C1
• InChI: InChI=1S/C20H26N4O4S/c1-12(2)21-20(25)28-17-6-4-13(8-17)18-9-19(24-23-18)22-16-5-3-14-10-29(26,27)11-15(14)7-16/h3,5,7,9,12-13,17H,4,6,8,10-11H2,1-2H3,(H,21,25)(H2,22,23,24)/t13-,17+/m1/s1
• InChIKey: VJEXAKLSIJLSAL-DYVFJYSZSA-N
• XLogP: 3.35
• TPSA: 113.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.52
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?

The IUPAC name of [(1S,3R)-3-[3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate (CID 176714690) is [(1S,3R)-3-[3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate.

What is the SMILES notation for [(1S,3R)-3-[3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?

The canonical SMILES for [(1S,3R)-3-[3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate is CC(C)NC(=O)O[C@H]1CC[C@@H](c2cc(Nc3ccc4c(c3)CS(=O)(=O)C4)n[nH]2)C1.

What is the InChIKey of [(1S,3R)-3-[3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?

The InChIKey is VJEXAKLSIJLSAL-DYVFJYSZSA-N. The full InChI is InChI=1S/C20H26N4O4S/c1-12(2)21-20(25)28-17-6-4-13(8-17)18-9-19(24-23-18)22-16-5-3-14-10-29(26,27)11-15(14)7-16/h3,5,7,9,12-13,17H,4,6,8,10-11H2,1-2H3,(H,21,25)(H2,22,23,24)/t13-,17+/m1/s1.

What are the key properties of [(1S,3R)-3-[3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?

[(1S,3R)-3-[3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate has a molecular weight of 418.52 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R)-3-[3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate is sourced from PubChem (CID 176714690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).