2-[2-[3-(5-fluoro-2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-7-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-1-benzothiophen-3-yl]acetonitrile

C32H35FN4O4S2 — CID 172535891

About 2-[2-[3-(5-fluoro-2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-7-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-1-benzothiophen-3-yl]acetonitrile

2-[2-[3-(5-fluoro-2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-7-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-1-benzothiophen-3-yl]acetonitrile (PubChem CID 172535891) has the molecular formula C32H35FN4O4S2 and a molecular weight of 622.79 g/mol. Its IUPAC name is 2-[2-[3-(5-fluoro-2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-7-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-1-benzothiophen-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[2-[3-(5-fluoro-2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-7-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-1-benzothiophen-3-yl]acetonitrile
• PubChem CID: 172535891
• Molecular Formula: C32H35FN4O4S2
• Molecular Weight: 622.79 g/mol
• Exact Mass: 622.21
• IUPAC Name: 2-[2-[3-(5-fluoro-2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-7-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-1-benzothiophen-3-yl]acetonitrile
• SMILES: COc1cc(S(C)(=O)=O)c(F)cc1NCC#Cc1sc2c(NC3CCC(N4CC5(COC5)C4)CC3)cccc2c1CC#N
• InChI: InChI=1S/C32H35FN4O4S2/c1-40-28-16-30(43(2,38)39)25(33)15-27(28)35-14-4-7-29-23(12-13-34)24-5-3-6-26(31(24)42-29)36-21-8-10-22(11-9-21)37-17-32(18-37)19-41-20-32/h3,5-6,15-16,21-22,35-36H,8-12,14,17-20H2,1-2H3
• InChIKey: AMLZODVPIQINNG-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 103.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.79
LogP ≤ 5	5.04
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-[2-[3-(5-fluoro-2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-7-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-1-benzothiophen-3-yl]acetonitrile?

The IUPAC name of 2-[2-[3-(5-fluoro-2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-7-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-1-benzothiophen-3-yl]acetonitrile (CID 172535891) is 2-[2-[3-(5-fluoro-2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-7-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-1-benzothiophen-3-yl]acetonitrile.

What is the SMILES notation for 2-[2-[3-(5-fluoro-2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-7-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-1-benzothiophen-3-yl]acetonitrile?

The canonical SMILES for 2-[2-[3-(5-fluoro-2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-7-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-1-benzothiophen-3-yl]acetonitrile is COc1cc(S(C)(=O)=O)c(F)cc1NCC#Cc1sc2c(NC3CCC(N4CC5(COC5)C4)CC3)cccc2c1CC#N.

What is the InChIKey of 2-[2-[3-(5-fluoro-2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-7-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-1-benzothiophen-3-yl]acetonitrile?

The InChIKey is AMLZODVPIQINNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN4O4S2/c1-40-28-16-30(43(2,38)39)25(33)15-27(28)35-14-4-7-29-23(12-13-34)24-5-3-6-26(31(24)42-29)36-21-8-10-22(11-9-21)37-17-32(18-37)19-41-20-32/h3,5-6,15-16,21-22,35-36H,8-12,14,17-20H2,1-2H3.

What are the key properties of 2-[2-[3-(5-fluoro-2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-7-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-1-benzothiophen-3-yl]acetonitrile?

2-[2-[3-(5-fluoro-2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-7-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-1-benzothiophen-3-yl]acetonitrile has a molecular weight of 622.79 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-(5-fluoro-2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-7-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-1-benzothiophen-3-yl]acetonitrile is sourced from PubChem (CID 172535891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).