1-[2-[(dimethylamino)methyl]phenyl]-4-thiophen-2-ylbutane-1,4-dione;1-(2-ethylphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-pyridin-2-ylbutane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-thiophen-2-ylbutane-1,4-dione;1-(3-methoxy-2-pyridinyl)-4-pyridin-2-ylbutane-1,4-dione;1-(3-methoxy-2-pyridinyl)-4-thiophen-2-ylbutane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-pyridin-2-ylbutane-1,4-dione;1-pyridin-2-yl-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-thiophen-2-yl-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione

C133H118F8N12O20S5 — CID 159086800

About 1-[2-[(dimethylamino)methyl]phenyl]-4-thiophen-2-ylbutane-1,4-dione;1-(2-ethylphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-pyridin-2-ylbutane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-thiophen-2-ylbutane-1,4-dione;1-(3-methoxy-2-pyridinyl)-4-pyridin-2-ylbutane-1,4-dione;1-(3-methoxy-2-pyridinyl)-4-thiophen-2-ylbutane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-pyridin-2-ylbutane-1,4-dione;1-pyridin-2-yl-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-thiophen-2-yl-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione

1-[2-[(dimethylamino)methyl]phenyl]-4-thiophen-2-ylbutane-1,4-dione;1-(2-ethylphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-pyridin-2-ylbutane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-thiophen-2-ylbutane-1,4-dione;1-(3-methoxy-2-pyridinyl)-4-pyridin-2-ylbutane-1,4-dione;1-(3-methoxy-2-pyridinyl)-4-thiophen-2-ylbutane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-pyridin-2-ylbutane-1,4-dione;1-pyridin-2-yl-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-thiophen-2-yl-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione (PubChem CID 159086800) has the molecular formula C133H118F8N12O20S5 and a molecular weight of 2516.79 g/mol. Its IUPAC name is 1-[2-[(dimethylamino)methyl]phenyl]-4-thiophen-2-ylbutane-1,4-dione;1-(2-ethylphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-pyridin-2-ylbutane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-thiophen-2-ylbutane-1,4-dione;1-(3-methoxy-2-pyridinyl)-4-pyridin-2-ylbutane-1,4-dione;1-(3-methoxy-2-pyridinyl)-4-thiophen-2-ylbutane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-pyridin-2-ylbutane-1,4-dione;1-pyridin-2-yl-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-thiophen-2-yl-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione.

Molecular Properties

• Compound Name: 1-[2-[(dimethylamino)methyl]phenyl]-4-thiophen-2-ylbutane-1,4-dione;1-(2-ethylphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-pyridin-2-ylbutane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-thiophen-2-ylbutane-1,4-dione;1-(3-methoxy-2-pyridinyl)-4-pyridin-2-ylbutane-1,4-dione;1-(3-methoxy-2-pyridinyl)-4-thiophen-2-ylbutane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-pyridin-2-ylbutane-1,4-dione;1-pyridin-2-yl-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-thiophen-2-yl-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
• PubChem CID: 159086800
• Molecular Formula: C133H118F8N12O20S5
• Molecular Weight: 2516.79 g/mol
• Exact Mass: 2514.71
• IUPAC Name: 1-[2-[(dimethylamino)methyl]phenyl]-4-thiophen-2-ylbutane-1,4-dione;1-(2-ethylphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-pyridin-2-ylbutane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-thiophen-2-ylbutane-1,4-dione;1-(3-methoxy-2-pyridinyl)-4-pyridin-2-ylbutane-1,4-dione;1-(3-methoxy-2-pyridinyl)-4-thiophen-2-ylbutane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-pyridin-2-ylbutane-1,4-dione;1-pyridin-2-yl-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-thiophen-2-yl-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
• SMILES: CCc1ccccc1C(=O)CCC(=O)c1cccs1.CN(C)Cc1ccccc1C(=O)CCC(=O)c1cccs1.COc1cccnc1C(=O)CCC(=O)c1ccccn1.COc1cccnc1C(=O)CCC(=O)c1cccs1.Cc1cccnc1C(=O)CCC(=O)c1ccccn1.O=C(CCC(=O)c1ncccc1C(F)(F)F)c1ccccn1.O=C(CCC(=O)c1ncccc1C(F)(F)F)c1cccs1.O=C(CCC(=O)c1ncccc1F)c1ccccn1.O=C(CCC(=O)c1ncccc1F)c1cccs1
• InChI: InChI=1S/C17H19NO2S.C16H16O2S.C15H11F3N2O2.C15H14N2O3.C15H14N2O2.C14H10F3NO2S.C14H11FN2O2.C14H13NO3S.C13H10FNO2S/c1-18(2)12-13-6-3-4-7-14(13)15(19)9-10-16(20)17-8-5-11-21-17;1-2-12-6-3-4-7-13(12)14(17)9-10-15(18)16-8-5-11-19-16;16-15(17,18)10-4-3-9-20-14(10)13(22)7-6-12(21)11-5-1-2-8-19-11;1-20-14-6-4-10-17-15(14)13(19)8-7-12(18)11-5-2-3-9-16-11;1-11-5-4-10-17-15(11)14(19)8-7-13(18)12-6-2-3-9-16-12;15-14(16,17)9-3-1-7-18-13(9)11(20)6-5-10(19)12-4-2-8-21-12;15-10-4-3-9-17-14(10)13(19)7-6-12(18)11-5-1-2-8-16-11;1-18-12-4-2-8-15-14(12)11(17)7-6-10(16)13-5-3-9-19-13;14-9-3-1-7-15-13(9)11(17)6-5-10(16)12-4-2-8-18-12/h3-8,11H,9-10,12H2,1-2H3;3-8,11H,2,9-10H2,1H3;1-5,8-9H,6-7H2;2-6,9-10H,7-8H2,1H3;2-6,9-10H,7-8H2,1H3;1-4,7-8H,5-6H2;1-5,8-9H,6-7H2;2-5,8-9H,6-7H2,1H3;1-4,7-8H,5-6H2
• InChIKey: KBNQEUBGLVKTPR-UHFFFAOYSA-N
• XLogP: 28.71
• TPSA: 470.75 Ų
• H-Bond Acceptors: 37
• Rotatable Bonds: 50
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2516.79
LogP ≤ 5	28.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	37

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(dimethylamino)methyl]phenyl]-4-thiophen-2-ylbutane-1,4-dione;1-(2-ethylphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-pyridin-2-ylbutane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-thiophen-2-ylbutane-1,4-dione;1-(3-methoxy-2-pyridinyl)-4-pyridin-2-ylbutane-1,4-dione;1-(3-methoxy-2-pyridinyl)-4-thiophen-2-ylbutane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-pyridin-2-ylbutane-1,4-dione;1-pyridin-2-yl-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-thiophen-2-yl-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione?

The IUPAC name of 1-[2-[(dimethylamino)methyl]phenyl]-4-thiophen-2-ylbutane-1,4-dione;1-(2-ethylphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-pyridin-2-ylbutane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-thiophen-2-ylbutane-1,4-dione;1-(3-methoxy-2-pyridinyl)-4-pyridin-2-ylbutane-1,4-dione;1-(3-methoxy-2-pyridinyl)-4-thiophen-2-ylbutane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-pyridin-2-ylbutane-1,4-dione;1-pyridin-2-yl-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-thiophen-2-yl-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione (CID 159086800) is 1-[2-[(dimethylamino)methyl]phenyl]-4-thiophen-2-ylbutane-1,4-dione;1-(2-ethylphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-pyridin-2-ylbutane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-thiophen-2-ylbutane-1,4-dione;1-(3-methoxy-2-pyridinyl)-4-pyridin-2-ylbutane-1,4-dione;1-(3-methoxy-2-pyridinyl)-4-thiophen-2-ylbutane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-pyridin-2-ylbutane-1,4-dione;1-pyridin-2-yl-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-thiophen-2-yl-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione.

What is the SMILES notation for 1-[2-[(dimethylamino)methyl]phenyl]-4-thiophen-2-ylbutane-1,4-dione;1-(2-ethylphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-pyridin-2-ylbutane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-thiophen-2-ylbutane-1,4-dione;1-(3-methoxy-2-pyridinyl)-4-pyridin-2-ylbutane-1,4-dione;1-(3-methoxy-2-pyridinyl)-4-thiophen-2-ylbutane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-pyridin-2-ylbutane-1,4-dione;1-pyridin-2-yl-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-thiophen-2-yl-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione?

The canonical SMILES for 1-[2-[(dimethylamino)methyl]phenyl]-4-thiophen-2-ylbutane-1,4-dione;1-(2-ethylphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-pyridin-2-ylbutane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-thiophen-2-ylbutane-1,4-dione;1-(3-methoxy-2-pyridinyl)-4-pyridin-2-ylbutane-1,4-dione;1-(3-methoxy-2-pyridinyl)-4-thiophen-2-ylbutane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-pyridin-2-ylbutane-1,4-dione;1-pyridin-2-yl-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-thiophen-2-yl-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione is CCc1ccccc1C(=O)CCC(=O)c1cccs1.CN(C)Cc1ccccc1C(=O)CCC(=O)c1cccs1.COc1cccnc1C(=O)CCC(=O)c1ccccn1.COc1cccnc1C(=O)CCC(=O)c1cccs1.Cc1cccnc1C(=O)CCC(=O)c1ccccn1.O=C(CCC(=O)c1ncccc1C(F)(F)F)c1ccccn1.O=C(CCC(=O)c1ncccc1C(F)(F)F)c1cccs1.O=C(CCC(=O)c1ncccc1F)c1ccccn1.O=C(CCC(=O)c1ncccc1F)c1cccs1.

What is the InChIKey of 1-[2-[(dimethylamino)methyl]phenyl]-4-thiophen-2-ylbutane-1,4-dione;1-(2-ethylphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-pyridin-2-ylbutane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-thiophen-2-ylbutane-1,4-dione;1-(3-methoxy-2-pyridinyl)-4-pyridin-2-ylbutane-1,4-dione;1-(3-methoxy-2-pyridinyl)-4-thiophen-2-ylbutane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-pyridin-2-ylbutane-1,4-dione;1-pyridin-2-yl-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-thiophen-2-yl-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione?

The InChIKey is KBNQEUBGLVKTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S.C16H16O2S.C15H11F3N2O2.C15H14N2O3.C15H14N2O2.C14H10F3NO2S.C14H11FN2O2.C14H13NO3S.C13H10FNO2S/c1-18(2)12-13-6-3-4-7-14(13)15(19)9-10-16(20)17-8-5-11-21-17;1-2-12-6-3-4-7-13(12)14(17)9-10-15(18)16-8-5-11-19-16;16-15(17,18)10-4-3-9-20-14(10)13(22)7-6-12(21)11-5-1-2-8-19-11;1-20-14-6-4-10-17-15(14)13(19)8-7-12(18)11-5-2-3-9-16-11;1-11-5-4-10-17-15(11)14(19)8-7-13(18)12-6-2-3-9-16-12;15-14(16,17)9-3-1-7-18-13(9)11(20)6-5-10(19)12-4-2-8-21-12;15-10-4-3-9-17-14(10)13(19)7-6-12(18)11-5-1-2-8-16-11;1-18-12-4-2-8-15-14(12)11(17)7-6-10(16)13-5-3-9-19-13;14-9-3-1-7-15-13(9)11(17)6-5-10(16)12-4-2-8-18-12/h3-8,11H,9-10,12H2,1-2H3;3-8,11H,2,9-10H2,1H3;1-5,8-9H,6-7H2;2-6,9-10H,7-8H2,1H3;2-6,9-10H,7-8H2,1H3;1-4,7-8H,5-6H2;1-5,8-9H,6-7H2;2-5,8-9H,6-7H2,1H3;1-4,7-8H,5-6H2.

What are the key properties of 1-[2-[(dimethylamino)methyl]phenyl]-4-thiophen-2-ylbutane-1,4-dione;1-(2-ethylphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-pyridin-2-ylbutane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-thiophen-2-ylbutane-1,4-dione;1-(3-methoxy-2-pyridinyl)-4-pyridin-2-ylbutane-1,4-dione;1-(3-methoxy-2-pyridinyl)-4-thiophen-2-ylbutane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-pyridin-2-ylbutane-1,4-dione;1-pyridin-2-yl-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-thiophen-2-yl-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione?

1-[2-[(dimethylamino)methyl]phenyl]-4-thiophen-2-ylbutane-1,4-dione;1-(2-ethylphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-pyridin-2-ylbutane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-thiophen-2-ylbutane-1,4-dione;1-(3-methoxy-2-pyridinyl)-4-pyridin-2-ylbutane-1,4-dione;1-(3-methoxy-2-pyridinyl)-4-thiophen-2-ylbutane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-pyridin-2-ylbutane-1,4-dione;1-pyridin-2-yl-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-thiophen-2-yl-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione has a molecular weight of 2516.79 g/mol, XLogP of 28.71, 50 rotatable bonds, 0 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(dimethylamino)methyl]phenyl]-4-thiophen-2-ylbutane-1,4-dione;1-(2-ethylphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-pyridin-2-ylbutane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-thiophen-2-ylbutane-1,4-dione;1-(3-methoxy-2-pyridinyl)-4-pyridin-2-ylbutane-1,4-dione;1-(3-methoxy-2-pyridinyl)-4-thiophen-2-ylbutane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-pyridin-2-ylbutane-1,4-dione;1-pyridin-2-yl-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-thiophen-2-yl-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione is sourced from PubChem (CID 159086800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).