1'-[2-[[1-(ethylamino)-2-hydroxypropan-2-yl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]-6-methylspiro[3H-thiochromene-2,4'-piperidine]-4-one

C28H31F3N4O3S2 — CID 163595889

About 1'-[2-[[1-(ethylamino)-2-hydroxypropan-2-yl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]-6-methylspiro[3H-thiochromene-2,4'-piperidine]-4-one

1'-[2-[[1-(ethylamino)-2-hydroxypropan-2-yl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]-6-methylspiro[3H-thiochromene-2,4'-piperidine]-4-one (PubChem CID 163595889) has the molecular formula C28H31F3N4O3S2 and a molecular weight of 592.71 g/mol. Its IUPAC name is 1'-[2-[[1-(ethylamino)-2-hydroxypropan-2-yl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]-6-methylspiro[3H-thiochromene-2,4'-piperidine]-4-one.

Molecular Properties

• Compound Name: 1'-[2-[[1-(ethylamino)-2-hydroxypropan-2-yl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]-6-methylspiro[3H-thiochromene-2,4'-piperidine]-4-one
• PubChem CID: 163595889
• Molecular Formula: C28H31F3N4O3S2
• Molecular Weight: 592.71 g/mol
• Exact Mass: 592.18
• IUPAC Name: 1'-[2-[[1-(ethylamino)-2-hydroxypropan-2-yl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]-6-methylspiro[3H-thiochromene-2,4'-piperidine]-4-one
• SMILES: CCNCC(C)(O)Nc1sc2nc(C(F)(F)F)ccc2c1C(=O)N1CCC2(CC1)CC(=O)c1cc(C)ccc1S2
• InChI: InChI=1S/C28H31F3N4O3S2/c1-4-32-15-26(3,38)34-24-22(17-6-8-21(28(29,30)31)33-23(17)39-24)25(37)35-11-9-27(10-12-35)14-19(36)18-13-16(2)5-7-20(18)40-27/h5-8,13,32,34,38H,4,9-12,14-15H2,1-3H3
• InChIKey: GTJSZXXQGLKTJP-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 94.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.71
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1'-[2-[[1-(ethylamino)-2-hydroxypropan-2-yl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]-6-methylspiro[3H-thiochromene-2,4'-piperidine]-4-one?

The IUPAC name of 1'-[2-[[1-(ethylamino)-2-hydroxypropan-2-yl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]-6-methylspiro[3H-thiochromene-2,4'-piperidine]-4-one (CID 163595889) is 1'-[2-[[1-(ethylamino)-2-hydroxypropan-2-yl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]-6-methylspiro[3H-thiochromene-2,4'-piperidine]-4-one.

What is the SMILES notation for 1'-[2-[[1-(ethylamino)-2-hydroxypropan-2-yl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]-6-methylspiro[3H-thiochromene-2,4'-piperidine]-4-one?

The canonical SMILES for 1'-[2-[[1-(ethylamino)-2-hydroxypropan-2-yl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]-6-methylspiro[3H-thiochromene-2,4'-piperidine]-4-one is CCNCC(C)(O)Nc1sc2nc(C(F)(F)F)ccc2c1C(=O)N1CCC2(CC1)CC(=O)c1cc(C)ccc1S2.

What is the InChIKey of 1'-[2-[[1-(ethylamino)-2-hydroxypropan-2-yl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]-6-methylspiro[3H-thiochromene-2,4'-piperidine]-4-one?

The InChIKey is GTJSZXXQGLKTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O3S2/c1-4-32-15-26(3,38)34-24-22(17-6-8-21(28(29,30)31)33-23(17)39-24)25(37)35-11-9-27(10-12-35)14-19(36)18-13-16(2)5-7-20(18)40-27/h5-8,13,32,34,38H,4,9-12,14-15H2,1-3H3.

What are the key properties of 1'-[2-[[1-(ethylamino)-2-hydroxypropan-2-yl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]-6-methylspiro[3H-thiochromene-2,4'-piperidine]-4-one?

1'-[2-[[1-(ethylamino)-2-hydroxypropan-2-yl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]-6-methylspiro[3H-thiochromene-2,4'-piperidine]-4-one has a molecular weight of 592.71 g/mol, XLogP of 5.71, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[2-[[1-(ethylamino)-2-hydroxypropan-2-yl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]-6-methylspiro[3H-thiochromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 163595889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).