[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)amino]-1,1-dioxo-2,3,4,5,6,6a-hexahydrocyclopenta[b]thiophen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

C23H30F3N3O5S — CID 90656016

IUPAC[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)amino]-1,1-dioxo-2,3,4,5,6,6a-hexahydrocyclopenta[b]thiophen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
SMILESCOC1COCCC1N[C@@H]1C[C@@H]2[C@@](C(=O)N3CCc4ncc(C(F)(F)F)cc4C3)(CCS2(=O)=O)C1
InChIInChI=1S/C23H30F3N3O5S/c1-33-19-13-34-6-3-18(19)28-16-9-20-22(10-16,4-7-35(20,31)32)21(30)29-5-2-17-14(12-29)8-15(11-27-17)23(24,25)26/h8,11,16,18-20,28H,2-7,9-10,12-13H2,1H3/t16-,18?,19?,20-,22-/m1/s1
InChIKeyDUUWPCLWXKOBBX-SQUDEMOBSA-N
MW517.57 g/mol
LogP1.71
Rot. Bonds4

About [(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)amino]-1,1-dioxo-2,3,4,5,6,6a-hexahydrocyclopenta[b]thiophen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)amino]-1,1-dioxo-2,3,4,5,6,6a-hexahydrocyclopenta[b]thiophen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (PubChem CID 90656016) has the molecular formula C23H30F3N3O5S and a molecular weight of 517.57 g/mol. Its IUPAC name is [(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)amino]-1,1-dioxo-2,3,4,5,6,6a-hexahydrocyclopenta[b]thiophen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone.

Molecular Properties

Compound Name[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)amino]-1,1-dioxo-2,3,4,5,6,6a-hexahydrocyclopenta[b]thiophen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
PubChem CID90656016
Molecular FormulaC23H30F3N3O5S
Molecular Weight517.57 g/mol
Exact Mass517.19
IUPAC Name[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)amino]-1,1-dioxo-2,3,4,5,6,6a-hexahydrocyclopenta[b]thiophen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
SMILESCOC1COCCC1N[C@@H]1C[C@@H]2[C@@](C(=O)N3CCc4ncc(C(F)(F)F)cc4C3)(CCS2(=O)=O)C1
InChIInChI=1S/C23H30F3N3O5S/c1-33-19-13-34-6-3-18(19)28-16-9-20-22(10-16,4-7-35(20,31)32)21(30)29-5-2-17-14(12-29)8-15(11-27-17)23(24,25)26/h8,11,16,18-20,28H,2-7,9-10,12-13H2,1H3/t16-,18?,19?,20-,22-/m1/s1
InChIKeyDUUWPCLWXKOBBX-SQUDEMOBSA-N
XLogP1.71
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.57
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)amino]-1,1-dioxo-2,3,4,5,6,6a-hexahydrocyclopenta[b]thiophen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)amino]-1,1-dioxo-2,3,4,5,6,6a-hexahydrocyclopenta[b]thiophen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
The IUPAC name of [(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)amino]-1,1-dioxo-2,3,4,5,6,6a-hexahydrocyclopenta[b]thiophen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (CID 90656016) is [(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)amino]-1,1-dioxo-2,3,4,5,6,6a-hexahydrocyclopenta[b]thiophen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone.
What is the SMILES notation for [(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)amino]-1,1-dioxo-2,3,4,5,6,6a-hexahydrocyclopenta[b]thiophen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
The canonical SMILES for [(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)amino]-1,1-dioxo-2,3,4,5,6,6a-hexahydrocyclopenta[b]thiophen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone is COC1COCCC1N[C@@H]1C[C@@H]2[C@@](C(=O)N3CCc4ncc(C(F)(F)F)cc4C3)(CCS2(=O)=O)C1.
What is the InChIKey of [(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)amino]-1,1-dioxo-2,3,4,5,6,6a-hexahydrocyclopenta[b]thiophen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
The InChIKey is DUUWPCLWXKOBBX-SQUDEMOBSA-N. The full InChI is InChI=1S/C23H30F3N3O5S/c1-33-19-13-34-6-3-18(19)28-16-9-20-22(10-16,4-7-35(20,31)32)21(30)29-5-2-17-14(12-29)8-15(11-27-17)23(24,25)26/h8,11,16,18-20,28H,2-7,9-10,12-13H2,1H3/t16-,18?,19?,20-,22-/m1/s1.
What are the key properties of [(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)amino]-1,1-dioxo-2,3,4,5,6,6a-hexahydrocyclopenta[b]thiophen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)amino]-1,1-dioxo-2,3,4,5,6,6a-hexahydrocyclopenta[b]thiophen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone has a molecular weight of 517.57 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)amino]-1,1-dioxo-2,3,4,5,6,6a-hexahydrocyclopenta[b]thiophen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone is sourced from PubChem (CID 90656016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).