2-[3-(2-methoxy-4-methylsulfonyl-N-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)cyclohexyl]anilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-amine

C34H40F3N3O4S2 — CID 177255422

About 2-[3-(2-methoxy-4-methylsulfonyl-N-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)cyclohexyl]anilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-amine

2-[3-(2-methoxy-4-methylsulfonyl-N-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)cyclohexyl]anilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-amine (PubChem CID 177255422) has the molecular formula C34H40F3N3O4S2 and a molecular weight of 675.84 g/mol. Its IUPAC name is 2-[3-(2-methoxy-4-methylsulfonyl-N-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)cyclohexyl]anilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-amine.

Molecular Properties

• Compound Name: 2-[3-(2-methoxy-4-methylsulfonyl-N-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)cyclohexyl]anilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-amine
• PubChem CID: 177255422
• Molecular Formula: C34H40F3N3O4S2
• Molecular Weight: 675.84 g/mol
• Exact Mass: 675.24
• IUPAC Name: 2-[3-(2-methoxy-4-methylsulfonyl-N-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)cyclohexyl]anilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-amine
• SMILES: COc1cc(S(C)(=O)=O)ccc1N(CC#Cc1sc2c(N)cccc2c1CC(F)(F)F)C1CCC(N2CC3(CCOCC3)C2)CC1
• InChI: InChI=1S/C34H40F3N3O4S2/c1-43-30-19-25(46(2,41)42)12-13-29(30)40(24-10-8-23(9-11-24)39-21-33(22-39)14-17-44-18-15-33)16-4-7-31-27(20-34(35,36)37)26-5-3-6-28(38)32(26)45-31/h3,5-6,12-13,19,23-24H,8-11,14-18,20-22,38H2,1-2H3
• InChIKey: VZHJHFCTAVQUPD-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 85.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.84
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methoxy-4-methylsulfonyl-N-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)cyclohexyl]anilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-amine?

The IUPAC name of 2-[3-(2-methoxy-4-methylsulfonyl-N-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)cyclohexyl]anilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-amine (CID 177255422) is 2-[3-(2-methoxy-4-methylsulfonyl-N-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)cyclohexyl]anilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-amine.

What is the SMILES notation for 2-[3-(2-methoxy-4-methylsulfonyl-N-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)cyclohexyl]anilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-amine?

The canonical SMILES for 2-[3-(2-methoxy-4-methylsulfonyl-N-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)cyclohexyl]anilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-amine is COc1cc(S(C)(=O)=O)ccc1N(CC#Cc1sc2c(N)cccc2c1CC(F)(F)F)C1CCC(N2CC3(CCOCC3)C2)CC1.

What is the InChIKey of 2-[3-(2-methoxy-4-methylsulfonyl-N-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)cyclohexyl]anilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-amine?

The InChIKey is VZHJHFCTAVQUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F3N3O4S2/c1-43-30-19-25(46(2,41)42)12-13-29(30)40(24-10-8-23(9-11-24)39-21-33(22-39)14-17-44-18-15-33)16-4-7-31-27(20-34(35,36)37)26-5-3-6-28(38)32(26)45-31/h3,5-6,12-13,19,23-24H,8-11,14-18,20-22,38H2,1-2H3.

What are the key properties of 2-[3-(2-methoxy-4-methylsulfonyl-N-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)cyclohexyl]anilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-amine?

2-[3-(2-methoxy-4-methylsulfonyl-N-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)cyclohexyl]anilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-amine has a molecular weight of 675.84 g/mol, XLogP of 6.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-methoxy-4-methylsulfonyl-N-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)cyclohexyl]anilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-amine is sourced from PubChem (CID 177255422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).