[3-[3-[(4-fluoro-2-sulfanylidene-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] formate;2-methyl-2-(methylamino)propan-1-ol

C22H31FN4O3S2 — CID 176714874

About [3-[3-[(4-fluoro-2-sulfanylidene-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] formate;2-methyl-2-(methylamino)propan-1-ol

[3-[3-[(4-fluoro-2-sulfanylidene-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] formate;2-methyl-2-(methylamino)propan-1-ol (PubChem CID 176714874) has the molecular formula C22H31FN4O3S2 and a molecular weight of 482.65 g/mol. Its IUPAC name is [3-[3-[(4-fluoro-2-sulfanylidene-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] formate;2-methyl-2-(methylamino)propan-1-ol.

Molecular Properties

• Compound Name: [3-[3-[(4-fluoro-2-sulfanylidene-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] formate;2-methyl-2-(methylamino)propan-1-ol
• PubChem CID: 176714874
• Molecular Formula: C22H31FN4O3S2
• Molecular Weight: 482.65 g/mol
• Exact Mass: 482.18
• IUPAC Name: [3-[3-[(4-fluoro-2-sulfanylidene-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] formate;2-methyl-2-(methylamino)propan-1-ol
• SMILES: CNC(C)(C)CO.O=COC1CCC(c2cc(Nc3ccc4c(c3F)CS(=S)C4)n[nH]2)C1
• InChI: InChI=1S/C17H18FN3O2S2.C5H13NO/c18-17-13-8-25(24)7-11(13)2-4-14(17)19-16-6-15(20-21-16)10-1-3-12(5-10)23-9-22;1-5(2,4-7)6-3/h2,4,6,9-10,12H,1,3,5,7-8H2,(H2,19,20,21);6-7H,4H2,1-3H3
• InChIKey: KFWNZPDDRLIIFP-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 99.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.65
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[3-[(4-fluoro-2-sulfanylidene-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] formate;2-methyl-2-(methylamino)propan-1-ol?

The IUPAC name of [3-[3-[(4-fluoro-2-sulfanylidene-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] formate;2-methyl-2-(methylamino)propan-1-ol (CID 176714874) is [3-[3-[(4-fluoro-2-sulfanylidene-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] formate;2-methyl-2-(methylamino)propan-1-ol.

What is the SMILES notation for [3-[3-[(4-fluoro-2-sulfanylidene-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] formate;2-methyl-2-(methylamino)propan-1-ol?

The canonical SMILES for [3-[3-[(4-fluoro-2-sulfanylidene-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] formate;2-methyl-2-(methylamino)propan-1-ol is CNC(C)(C)CO.O=COC1CCC(c2cc(Nc3ccc4c(c3F)CS(=S)C4)n[nH]2)C1.

What is the InChIKey of [3-[3-[(4-fluoro-2-sulfanylidene-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] formate;2-methyl-2-(methylamino)propan-1-ol?

The InChIKey is KFWNZPDDRLIIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O2S2.C5H13NO/c18-17-13-8-25(24)7-11(13)2-4-14(17)19-16-6-15(20-21-16)10-1-3-12(5-10)23-9-22;1-5(2,4-7)6-3/h2,4,6,9-10,12H,1,3,5,7-8H2,(H2,19,20,21);6-7H,4H2,1-3H3.

What are the key properties of [3-[3-[(4-fluoro-2-sulfanylidene-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] formate;2-methyl-2-(methylamino)propan-1-ol?

[3-[3-[(4-fluoro-2-sulfanylidene-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] formate;2-methyl-2-(methylamino)propan-1-ol has a molecular weight of 482.65 g/mol, XLogP of 3.17, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-[(4-fluoro-2-sulfanylidene-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] formate;2-methyl-2-(methylamino)propan-1-ol is sourced from PubChem (CID 176714874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).