1-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(4-fluorophenyl)sulfanylpropan-2-one

C25H21FN2O2S3 — CID 58169090

About 1-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(4-fluorophenyl)sulfanylpropan-2-one

1-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(4-fluorophenyl)sulfanylpropan-2-one (PubChem CID 58169090) has the molecular formula C25H21FN2O2S3 and a molecular weight of 496.65 g/mol. Its IUPAC name is 1-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(4-fluorophenyl)sulfanylpropan-2-one.

Molecular Properties

• Compound Name: 1-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(4-fluorophenyl)sulfanylpropan-2-one
• PubChem CID: 58169090
• Molecular Formula: C25H21FN2O2S3
• Molecular Weight: 496.65 g/mol
• Exact Mass: 496.07
• IUPAC Name: 1-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(4-fluorophenyl)sulfanylpropan-2-one
• SMILES: CC(=O)N1CCc2c(sc(CC(=O)CSc3ccc(F)cc3)c2-c2nc3ccccc3s2)C1
• InChI: InChI=1S/C25H21FN2O2S3/c1-15(29)28-11-10-19-23(13-28)32-22(12-17(30)14-31-18-8-6-16(26)7-9-18)24(19)25-27-20-4-2-3-5-21(20)33-25/h2-9H,10-14H2,1H3
• InChIKey: ZOMIZCUFAWQLSY-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 50.27 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.65
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(4-fluorophenyl)sulfanylpropan-2-one?

The IUPAC name of 1-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(4-fluorophenyl)sulfanylpropan-2-one (CID 58169090) is 1-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(4-fluorophenyl)sulfanylpropan-2-one.

What is the SMILES notation for 1-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(4-fluorophenyl)sulfanylpropan-2-one?

The canonical SMILES for 1-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(4-fluorophenyl)sulfanylpropan-2-one is CC(=O)N1CCc2c(sc(CC(=O)CSc3ccc(F)cc3)c2-c2nc3ccccc3s2)C1.

What is the InChIKey of 1-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(4-fluorophenyl)sulfanylpropan-2-one?

The InChIKey is ZOMIZCUFAWQLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O2S3/c1-15(29)28-11-10-19-23(13-28)32-22(12-17(30)14-31-18-8-6-16(26)7-9-18)24(19)25-27-20-4-2-3-5-21(20)33-25/h2-9H,10-14H2,1H3.

What are the key properties of 1-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(4-fluorophenyl)sulfanylpropan-2-one?

1-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(4-fluorophenyl)sulfanylpropan-2-one has a molecular weight of 496.65 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(4-fluorophenyl)sulfanylpropan-2-one is sourced from PubChem (CID 58169090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).