N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-fluorophenyl)sulfanylacetamide

C29H24FN3OS3 — CID 43980732

About N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-fluorophenyl)sulfanylacetamide

N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-fluorophenyl)sulfanylacetamide (PubChem CID 43980732) has the molecular formula C29H24FN3OS3 and a molecular weight of 545.73 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-fluorophenyl)sulfanylacetamide.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-fluorophenyl)sulfanylacetamide
• PubChem CID: 43980732
• Molecular Formula: C29H24FN3OS3
• Molecular Weight: 545.73 g/mol
• Exact Mass: 545.11
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-fluorophenyl)sulfanylacetamide
• SMILES: O=C(CSc1ccc(F)cc1)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(Cc1ccccc1)C2
• InChI: InChI=1S/C29H24FN3OS3/c30-20-10-12-21(13-11-20)35-18-26(34)32-29-27(28-31-23-8-4-5-9-24(23)36-28)22-14-15-33(17-25(22)37-29)16-19-6-2-1-3-7-19/h1-13H,14-18H2,(H,32,34)
• InChIKey: MFFWGPARGLKLHP-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.73
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-fluorophenyl)sulfanylacetamide (CID 43980732) is N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-fluorophenyl)sulfanylacetamide.

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

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-fluorophenyl)sulfanylacetamide is O=C(CSc1ccc(F)cc1)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(Cc1ccccc1)C2.

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

The InChIKey is MFFWGPARGLKLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN3OS3/c30-20-10-12-21(13-11-20)35-18-26(34)32-29-27(28-31-23-8-4-5-9-24(23)36-28)22-14-15-33(17-25(22)37-29)16-19-6-2-1-3-7-19/h1-13H,14-18H2,(H,32,34).

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

N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-fluorophenyl)sulfanylacetamide has a molecular weight of 545.73 g/mol, XLogP of 7.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-fluorophenyl)sulfanylacetamide is sourced from PubChem (CID 43980732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).