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

C25H26F3N3O3S2 — CID 177252576

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

N-[(1S)-1-[4-[(7-cyclopropylthieno[3,2-b]pyridin-6-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide (PubChem CID 177252576) has the molecular formula C25H26F3N3O3S2 and a molecular weight of 537.63 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(7-cyclopropylthieno[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-cyclopropylthieno[3,2-b]pyridin-6-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide
• PubChem CID: 177252576
• Molecular Formula: C25H26F3N3O3S2
• Molecular Weight: 537.63 g/mol
• Exact Mass: 537.14
• IUPAC Name: N-[(1S)-1-[4-[(7-cyclopropylthieno[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(Nc2cnc3ccsc3c2C2CC2)cc1)C(F)(F)F
• InChI: InChI=1S/C25H26F3N3O3S2/c1-31(24(32)17-9-12-36(33,34)13-10-17)23(25(26,27)28)16-4-6-18(7-5-16)30-20-14-29-19-8-11-35-22(19)21(20)15-2-3-15/h4-8,11,14-15,17,23,30H,2-3,9-10,12-13H2,1H3/t23-/m0/s1
• InChIKey: LTAFVHVEQLKOHZ-QHCPKHFHSA-N
• XLogP: 5.80
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.63
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(7-cyclopropylthieno[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-cyclopropylthieno[3,2-b]pyridin-6-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide (CID 177252576) is N-[(1S)-1-[4-[(7-cyclopropylthieno[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-cyclopropylthieno[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-cyclopropylthieno[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(Nc2cnc3ccsc3c2C2CC2)cc1)C(F)(F)F.

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

The InChIKey is LTAFVHVEQLKOHZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H26F3N3O3S2/c1-31(24(32)17-9-12-36(33,34)13-10-17)23(25(26,27)28)16-4-6-18(7-5-16)30-20-14-29-19-8-11-35-22(19)21(20)15-2-3-15/h4-8,11,14-15,17,23,30H,2-3,9-10,12-13H2,1H3/t23-/m0/s1.

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

N-[(1S)-1-[4-[(7-cyclopropylthieno[3,2-b]pyridin-6-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide has a molecular weight of 537.63 g/mol, XLogP of 5.80, 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-cyclopropylthieno[3,2-b]pyridin-6-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide is sourced from PubChem (CID 177252576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).