3-bromo-2-chloro-4-oxo-N-[(1S)-1-pyridin-2-ylethyl]-5-[4-(trifluoromethyl)phenyl]thieno[3,2-c][1,8]naphthyridine-8-carboxamide

C25H15BrClF3N4O2S — CID 176741325

About 3-bromo-2-chloro-4-oxo-N-[(1S)-1-pyridin-2-ylethyl]-5-[4-(trifluoromethyl)phenyl]thieno[3,2-c][1,8]naphthyridine-8-carboxamide

3-bromo-2-chloro-4-oxo-N-[(1S)-1-pyridin-2-ylethyl]-5-[4-(trifluoromethyl)phenyl]thieno[3,2-c][1,8]naphthyridine-8-carboxamide (PubChem CID 176741325) has the molecular formula C25H15BrClF3N4O2S and a molecular weight of 607.84 g/mol. Its IUPAC name is 3-bromo-2-chloro-4-oxo-N-[(1S)-1-pyridin-2-ylethyl]-5-[4-(trifluoromethyl)phenyl]thieno[3,2-c][1,8]naphthyridine-8-carboxamide.

Molecular Properties

• Compound Name: 3-bromo-2-chloro-4-oxo-N-[(1S)-1-pyridin-2-ylethyl]-5-[4-(trifluoromethyl)phenyl]thieno[3,2-c][1,8]naphthyridine-8-carboxamide
• PubChem CID: 176741325
• Molecular Formula: C25H15BrClF3N4O2S
• Molecular Weight: 607.84 g/mol
• Exact Mass: 605.97
• IUPAC Name: 3-bromo-2-chloro-4-oxo-N-[(1S)-1-pyridin-2-ylethyl]-5-[4-(trifluoromethyl)phenyl]thieno[3,2-c][1,8]naphthyridine-8-carboxamide
• SMILES: C[C@H](NC(=O)c1cnc2c(c1)c1sc(Cl)c(Br)c1c(=O)n2-c1ccc(C(F)(F)F)cc1)c1ccccn1
• InChI: InChI=1S/C25H15BrClF3N4O2S/c1-12(17-4-2-3-9-31-17)33-23(35)13-10-16-20-18(19(26)21(27)37-20)24(36)34(22(16)32-11-13)15-7-5-14(6-8-15)25(28,29)30/h2-12H,1H3,(H,33,35)/t12-/m0/s1
• InChIKey: XDOSHGQMYDRIMX-LBPRGKRZSA-N
• XLogP: 6.92
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.84
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-chloro-4-oxo-N-[(1S)-1-pyridin-2-ylethyl]-5-[4-(trifluoromethyl)phenyl]thieno[3,2-c][1,8]naphthyridine-8-carboxamide?

The IUPAC name of 3-bromo-2-chloro-4-oxo-N-[(1S)-1-pyridin-2-ylethyl]-5-[4-(trifluoromethyl)phenyl]thieno[3,2-c][1,8]naphthyridine-8-carboxamide (CID 176741325) is 3-bromo-2-chloro-4-oxo-N-[(1S)-1-pyridin-2-ylethyl]-5-[4-(trifluoromethyl)phenyl]thieno[3,2-c][1,8]naphthyridine-8-carboxamide.

What is the SMILES notation for 3-bromo-2-chloro-4-oxo-N-[(1S)-1-pyridin-2-ylethyl]-5-[4-(trifluoromethyl)phenyl]thieno[3,2-c][1,8]naphthyridine-8-carboxamide?

The canonical SMILES for 3-bromo-2-chloro-4-oxo-N-[(1S)-1-pyridin-2-ylethyl]-5-[4-(trifluoromethyl)phenyl]thieno[3,2-c][1,8]naphthyridine-8-carboxamide is C[C@H](NC(=O)c1cnc2c(c1)c1sc(Cl)c(Br)c1c(=O)n2-c1ccc(C(F)(F)F)cc1)c1ccccn1.

What is the InChIKey of 3-bromo-2-chloro-4-oxo-N-[(1S)-1-pyridin-2-ylethyl]-5-[4-(trifluoromethyl)phenyl]thieno[3,2-c][1,8]naphthyridine-8-carboxamide?

The InChIKey is XDOSHGQMYDRIMX-LBPRGKRZSA-N. The full InChI is InChI=1S/C25H15BrClF3N4O2S/c1-12(17-4-2-3-9-31-17)33-23(35)13-10-16-20-18(19(26)21(27)37-20)24(36)34(22(16)32-11-13)15-7-5-14(6-8-15)25(28,29)30/h2-12H,1H3,(H,33,35)/t12-/m0/s1.

What are the key properties of 3-bromo-2-chloro-4-oxo-N-[(1S)-1-pyridin-2-ylethyl]-5-[4-(trifluoromethyl)phenyl]thieno[3,2-c][1,8]naphthyridine-8-carboxamide?

3-bromo-2-chloro-4-oxo-N-[(1S)-1-pyridin-2-ylethyl]-5-[4-(trifluoromethyl)phenyl]thieno[3,2-c][1,8]naphthyridine-8-carboxamide has a molecular weight of 607.84 g/mol, XLogP of 6.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-2-chloro-4-oxo-N-[(1S)-1-pyridin-2-ylethyl]-5-[4-(trifluoromethyl)phenyl]thieno[3,2-c][1,8]naphthyridine-8-carboxamide is sourced from PubChem (CID 176741325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).