[(1S,3R)-3-[3-[(4-fluoro-2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-ethyl-N-methylcarbamate

C20H25FN4O4S — CID 176714882

About [(1S,3R)-3-[3-[(4-fluoro-2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-ethyl-N-methylcarbamate

[(1S,3R)-3-[3-[(4-fluoro-2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-ethyl-N-methylcarbamate (PubChem CID 176714882) has the molecular formula C20H25FN4O4S and a molecular weight of 436.51 g/mol. Its IUPAC name is [(1S,3R)-3-[3-[(4-fluoro-2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-ethyl-N-methylcarbamate.

Molecular Properties

• Compound Name: [(1S,3R)-3-[3-[(4-fluoro-2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-ethyl-N-methylcarbamate
• PubChem CID: 176714882
• Molecular Formula: C20H25FN4O4S
• Molecular Weight: 436.51 g/mol
• Exact Mass: 436.16
• IUPAC Name: [(1S,3R)-3-[3-[(4-fluoro-2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-ethyl-N-methylcarbamate
• SMILES: CCN(C)C(=O)O[C@H]1CC[C@@H](c2cc(Nc3ccc4c(c3F)CS(=O)(=O)C4)n[nH]2)C1
• InChI: InChI=1S/C20H25FN4O4S/c1-3-25(2)20(26)29-14-6-4-12(8-14)17-9-18(24-23-17)22-16-7-5-13-10-30(27,28)11-15(13)19(16)21/h5,7,9,12,14H,3-4,6,8,10-11H2,1-2H3,(H2,22,23,24)/t12-,14+/m1/s1
• InChIKey: BWQQDIMFRSHEPE-OCCSQVGLSA-N
• XLogP: 3.45
• TPSA: 104.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.51
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[3-[(4-fluoro-2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-ethyl-N-methylcarbamate?

The IUPAC name of [(1S,3R)-3-[3-[(4-fluoro-2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-ethyl-N-methylcarbamate (CID 176714882) is [(1S,3R)-3-[3-[(4-fluoro-2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-ethyl-N-methylcarbamate.

What is the SMILES notation for [(1S,3R)-3-[3-[(4-fluoro-2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-ethyl-N-methylcarbamate?

The canonical SMILES for [(1S,3R)-3-[3-[(4-fluoro-2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-ethyl-N-methylcarbamate is CCN(C)C(=O)O[C@H]1CC[C@@H](c2cc(Nc3ccc4c(c3F)CS(=O)(=O)C4)n[nH]2)C1.

What is the InChIKey of [(1S,3R)-3-[3-[(4-fluoro-2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-ethyl-N-methylcarbamate?

The InChIKey is BWQQDIMFRSHEPE-OCCSQVGLSA-N. The full InChI is InChI=1S/C20H25FN4O4S/c1-3-25(2)20(26)29-14-6-4-12(8-14)17-9-18(24-23-17)22-16-7-5-13-10-30(27,28)11-15(13)19(16)21/h5,7,9,12,14H,3-4,6,8,10-11H2,1-2H3,(H2,22,23,24)/t12-,14+/m1/s1.

What are the key properties of [(1S,3R)-3-[3-[(4-fluoro-2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-ethyl-N-methylcarbamate?

[(1S,3R)-3-[3-[(4-fluoro-2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-ethyl-N-methylcarbamate has a molecular weight of 436.51 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R)-3-[3-[(4-fluoro-2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-ethyl-N-methylcarbamate is sourced from PubChem (CID 176714882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).