2-[5-methylsulfonyl-2-[3-[7-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenoxy]acetonitrile

C33H35F3N4O4S2 — CID 172535461

About 2-[5-methylsulfonyl-2-[3-[7-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenoxy]acetonitrile

2-[5-methylsulfonyl-2-[3-[7-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenoxy]acetonitrile (PubChem CID 172535461) has the molecular formula C33H35F3N4O4S2 and a molecular weight of 672.80 g/mol. Its IUPAC name is 2-[5-methylsulfonyl-2-[3-[7-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenoxy]acetonitrile.

Molecular Properties

• Compound Name: 2-[5-methylsulfonyl-2-[3-[7-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenoxy]acetonitrile
• PubChem CID: 172535461
• Molecular Formula: C33H35F3N4O4S2
• Molecular Weight: 672.80 g/mol
• Exact Mass: 672.21
• IUPAC Name: 2-[5-methylsulfonyl-2-[3-[7-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenoxy]acetonitrile
• SMILES: CS(=O)(=O)c1ccc(NCC#Cc2sc3c(NC4CCC(N5CC6(COC6)C5)CC4)cccc3c2CC(F)(F)F)c(OCC#N)c1
• InChI: InChI=1S/C33H35F3N4O4S2/c1-46(41,42)24-11-12-27(29(16-24)44-15-13-37)38-14-3-6-30-26(17-33(34,35)36)25-4-2-5-28(31(25)45-30)39-22-7-9-23(10-8-22)40-18-32(19-40)20-43-21-32/h2,4-5,11-12,16,22-23,38-39H,7-10,14-15,17-21H2,1H3
• InChIKey: GTZLEVMCTLJUEF-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 103.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.80
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-methylsulfonyl-2-[3-[7-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenoxy]acetonitrile?

The IUPAC name of 2-[5-methylsulfonyl-2-[3-[7-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenoxy]acetonitrile (CID 172535461) is 2-[5-methylsulfonyl-2-[3-[7-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenoxy]acetonitrile.

What is the SMILES notation for 2-[5-methylsulfonyl-2-[3-[7-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenoxy]acetonitrile?

The canonical SMILES for 2-[5-methylsulfonyl-2-[3-[7-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenoxy]acetonitrile is CS(=O)(=O)c1ccc(NCC#Cc2sc3c(NC4CCC(N5CC6(COC6)C5)CC4)cccc3c2CC(F)(F)F)c(OCC#N)c1.

What is the InChIKey of 2-[5-methylsulfonyl-2-[3-[7-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenoxy]acetonitrile?

The InChIKey is GTZLEVMCTLJUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N4O4S2/c1-46(41,42)24-11-12-27(29(16-24)44-15-13-37)38-14-3-6-30-26(17-33(34,35)36)25-4-2-5-28(31(25)45-30)39-22-7-9-23(10-8-22)40-18-32(19-40)20-43-21-32/h2,4-5,11-12,16,22-23,38-39H,7-10,14-15,17-21H2,1H3.

What are the key properties of 2-[5-methylsulfonyl-2-[3-[7-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenoxy]acetonitrile?

2-[5-methylsulfonyl-2-[3-[7-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenoxy]acetonitrile has a molecular weight of 672.80 g/mol, XLogP of 5.83, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-methylsulfonyl-2-[3-[7-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenoxy]acetonitrile is sourced from PubChem (CID 172535461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).