N-[(1S)-1-[4-[[7-(cyclohexen-1-yl)thieno[3,2-b]pyridin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide

C28H30F3N3O3S2 — CID 177252608

About N-[(1S)-1-[4-[[7-(cyclohexen-1-yl)thieno[3,2-b]pyridin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide

N-[(1S)-1-[4-[[7-(cyclohexen-1-yl)thieno[3,2-b]pyridin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide (PubChem CID 177252608) has the molecular formula C28H30F3N3O3S2 and a molecular weight of 577.69 g/mol. Its IUPAC name is N-[(1S)-1-[4-[[7-(cyclohexen-1-yl)thieno[3,2-b]pyridin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[4-[[7-(cyclohexen-1-yl)thieno[3,2-b]pyridin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide
• PubChem CID: 177252608
• Molecular Formula: C28H30F3N3O3S2
• Molecular Weight: 577.69 g/mol
• Exact Mass: 577.17
• IUPAC Name: N-[(1S)-1-[4-[[7-(cyclohexen-1-yl)thieno[3,2-b]pyridin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide
• SMILES: CN(C(=O)C1CCS(=O)(=O)CC1)[C@@H](c1ccc(Nc2cnc3ccsc3c2C2=CCCCC2)cc1)C(F)(F)F
• InChI: InChI=1S/C28H30F3N3O3S2/c1-34(27(35)20-12-15-39(36,37)16-13-20)26(28(29,30)31)19-7-9-21(10-8-19)33-23-17-32-22-11-14-38-25(22)24(23)18-5-3-2-4-6-18/h5,7-11,14,17,20,26,33H,2-4,6,12-13,15-16H2,1H3/t26-/m0/s1
• InChIKey: GYTACHXDLIPMEZ-SANMLTNESA-N
• XLogP: 6.88
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.69
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[[7-(cyclohexen-1-yl)thieno[3,2-b]pyridin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide?

The IUPAC name of N-[(1S)-1-[4-[[7-(cyclohexen-1-yl)thieno[3,2-b]pyridin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide (CID 177252608) is N-[(1S)-1-[4-[[7-(cyclohexen-1-yl)thieno[3,2-b]pyridin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide.

What is the SMILES notation for N-[(1S)-1-[4-[[7-(cyclohexen-1-yl)thieno[3,2-b]pyridin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide?

The canonical SMILES for N-[(1S)-1-[4-[[7-(cyclohexen-1-yl)thieno[3,2-b]pyridin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide is CN(C(=O)C1CCS(=O)(=O)CC1)[C@@H](c1ccc(Nc2cnc3ccsc3c2C2=CCCCC2)cc1)C(F)(F)F.

What is the InChIKey of N-[(1S)-1-[4-[[7-(cyclohexen-1-yl)thieno[3,2-b]pyridin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide?

The InChIKey is GYTACHXDLIPMEZ-SANMLTNESA-N. The full InChI is InChI=1S/C28H30F3N3O3S2/c1-34(27(35)20-12-15-39(36,37)16-13-20)26(28(29,30)31)19-7-9-21(10-8-19)33-23-17-32-22-11-14-38-25(22)24(23)18-5-3-2-4-6-18/h5,7-11,14,17,20,26,33H,2-4,6,12-13,15-16H2,1H3/t26-/m0/s1.

What are the key properties of N-[(1S)-1-[4-[[7-(cyclohexen-1-yl)thieno[3,2-b]pyridin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide?

N-[(1S)-1-[4-[[7-(cyclohexen-1-yl)thieno[3,2-b]pyridin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide has a molecular weight of 577.69 g/mol, XLogP of 6.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[4-[[7-(cyclohexen-1-yl)thieno[3,2-b]pyridin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide is sourced from PubChem (CID 177252608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).