1-ethyl-3-(trifluoromethyl)benzene;1-[6-[[5-(1-sulfanylidene-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]ethanone

C28H32F3N3OS3 — CID 165142895

About 1-ethyl-3-(trifluoromethyl)benzene;1-[6-[[5-(1-sulfanylidene-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]ethanone

1-ethyl-3-(trifluoromethyl)benzene;1-[6-[[5-(1-sulfanylidene-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]ethanone (PubChem CID 165142895) has the molecular formula C28H32F3N3OS3 and a molecular weight of 579.78 g/mol. Its IUPAC name is 1-ethyl-3-(trifluoromethyl)benzene;1-[6-[[5-(1-sulfanylidene-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-ethyl-3-(trifluoromethyl)benzene;1-[6-[[5-(1-sulfanylidene-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]ethanone
• PubChem CID: 165142895
• Molecular Formula: C28H32F3N3OS3
• Molecular Weight: 579.78 g/mol
• Exact Mass: 579.17
• IUPAC Name: 1-ethyl-3-(trifluoromethyl)benzene;1-[6-[[5-(1-sulfanylidene-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]ethanone
• SMILES: CC(=O)c1csc2c1CCN(Cc1cncc(N3CCS(=S)CC3)c1)C2.CCc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C19H23N3OS3.C9H9F3/c1-14(23)18-13-25-19-12-21(3-2-17(18)19)11-15-8-16(10-20-9-15)22-4-6-26(24)7-5-22;1-2-7-4-3-5-8(6-7)9(10,11)12/h8-10,13H,2-7,11-12H2,1H3;3-6H,2H2,1H3
• InChIKey: GNFIGWSCGZLEGA-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 36.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.78
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(trifluoromethyl)benzene;1-[6-[[5-(1-sulfanylidene-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]ethanone?

The IUPAC name of 1-ethyl-3-(trifluoromethyl)benzene;1-[6-[[5-(1-sulfanylidene-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]ethanone (CID 165142895) is 1-ethyl-3-(trifluoromethyl)benzene;1-[6-[[5-(1-sulfanylidene-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]ethanone.

What is the SMILES notation for 1-ethyl-3-(trifluoromethyl)benzene;1-[6-[[5-(1-sulfanylidene-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]ethanone?

The canonical SMILES for 1-ethyl-3-(trifluoromethyl)benzene;1-[6-[[5-(1-sulfanylidene-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]ethanone is CC(=O)c1csc2c1CCN(Cc1cncc(N3CCS(=S)CC3)c1)C2.CCc1cccc(C(F)(F)F)c1.

What is the InChIKey of 1-ethyl-3-(trifluoromethyl)benzene;1-[6-[[5-(1-sulfanylidene-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]ethanone?

The InChIKey is GNFIGWSCGZLEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3OS3.C9H9F3/c1-14(23)18-13-25-19-12-21(3-2-17(18)19)11-15-8-16(10-20-9-15)22-4-6-26(24)7-5-22;1-2-7-4-3-5-8(6-7)9(10,11)12/h8-10,13H,2-7,11-12H2,1H3;3-6H,2H2,1H3.

What are the key properties of 1-ethyl-3-(trifluoromethyl)benzene;1-[6-[[5-(1-sulfanylidene-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]ethanone?

1-ethyl-3-(trifluoromethyl)benzene;1-[6-[[5-(1-sulfanylidene-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]ethanone has a molecular weight of 579.78 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(trifluoromethyl)benzene;1-[6-[[5-(1-sulfanylidene-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]ethanone is sourced from PubChem (CID 165142895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).