1-[6-[4,8-bis(5-methylfuran-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophen-2-yl]ethanone

C40H25FO3S4 — CID 118314859

About 1-[6-[4,8-bis(5-methylfuran-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophen-2-yl]ethanone

1-[6-[4,8-bis(5-methylfuran-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophen-2-yl]ethanone (PubChem CID 118314859) has the molecular formula C40H25FO3S4 and a molecular weight of 700.90 g/mol. Its IUPAC name is 1-[6-[4,8-bis(5-methylfuran-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophen-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[6-[4,8-bis(5-methylfuran-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophen-2-yl]ethanone
• PubChem CID: 118314859
• Molecular Formula: C40H25FO3S4
• Molecular Weight: 700.90 g/mol
• Exact Mass: 700.07
• IUPAC Name: 1-[6-[4,8-bis(5-methylfuran-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophen-2-yl]ethanone
• SMILES: CC(=O)c1sc2c(-c3cc4c(-c5ccc(C)o5)c5sc(-c6ccccc6)cc5c(-c5ccc(C)o5)c4s3)sc(-c3ccccc3)c2c1F
• InChI: InChI=1S/C40H25FO3S4/c1-20-14-16-27(43-20)31-25-18-29(23-10-6-4-7-11-23)45-37(25)32(28-17-15-21(2)44-28)26-19-30(46-38(26)31)39-40-33(34(41)35(47-40)22(3)42)36(48-39)24-12-8-5-9-13-24/h4-19H,1-3H3
• InChIKey: FOXFTCJTGCAVJA-UHFFFAOYSA-N
• XLogP: 13.87
• TPSA: 43.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.90
LogP ≤ 5	13.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4,8-bis(5-methylfuran-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophen-2-yl]ethanone?

The IUPAC name of 1-[6-[4,8-bis(5-methylfuran-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophen-2-yl]ethanone (CID 118314859) is 1-[6-[4,8-bis(5-methylfuran-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophen-2-yl]ethanone.

What is the SMILES notation for 1-[6-[4,8-bis(5-methylfuran-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophen-2-yl]ethanone?

The canonical SMILES for 1-[6-[4,8-bis(5-methylfuran-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophen-2-yl]ethanone is CC(=O)c1sc2c(-c3cc4c(-c5ccc(C)o5)c5sc(-c6ccccc6)cc5c(-c5ccc(C)o5)c4s3)sc(-c3ccccc3)c2c1F.

What is the InChIKey of 1-[6-[4,8-bis(5-methylfuran-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophen-2-yl]ethanone?

The InChIKey is FOXFTCJTGCAVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25FO3S4/c1-20-14-16-27(43-20)31-25-18-29(23-10-6-4-7-11-23)45-37(25)32(28-17-15-21(2)44-28)26-19-30(46-38(26)31)39-40-33(34(41)35(47-40)22(3)42)36(48-39)24-12-8-5-9-13-24/h4-19H,1-3H3.

What are the key properties of 1-[6-[4,8-bis(5-methylfuran-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophen-2-yl]ethanone?

1-[6-[4,8-bis(5-methylfuran-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophen-2-yl]ethanone has a molecular weight of 700.90 g/mol, XLogP of 13.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4,8-bis(5-methylfuran-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophen-2-yl]ethanone is sourced from PubChem (CID 118314859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).