N-[6-(2-acetamidoethyl)-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[acetyl(butan-2-yl)amino]propanamide;3-[acetyl(butan-2-yl)amino]-N-[6-(2-aminoethyl)-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide;acetyl 2,2,2-trifluoroacetate

C56H71F3N10O8S4 — CID 157473032

About N-[6-(2-acetamidoethyl)-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[acetyl(butan-2-yl)amino]propanamide;3-[acetyl(butan-2-yl)amino]-N-[6-(2-aminoethyl)-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide;acetyl 2,2,2-trifluoroacetate

N-[6-(2-acetamidoethyl)-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[acetyl(butan-2-yl)amino]propanamide;3-[acetyl(butan-2-yl)amino]-N-[6-(2-aminoethyl)-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide;acetyl 2,2,2-trifluoroacetate (PubChem CID 157473032) has the molecular formula C56H71F3N10O8S4 and a molecular weight of 1197.51 g/mol. Its IUPAC name is N-[6-(2-acetamidoethyl)-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[acetyl(butan-2-yl)amino]propanamide;3-[acetyl(butan-2-yl)amino]-N-[6-(2-aminoethyl)-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide;acetyl 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: N-[6-(2-acetamidoethyl)-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[acetyl(butan-2-yl)amino]propanamide;3-[acetyl(butan-2-yl)amino]-N-[6-(2-aminoethyl)-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide;acetyl 2,2,2-trifluoroacetate
• PubChem CID: 157473032
• Molecular Formula: C56H71F3N10O8S4
• Molecular Weight: 1197.51 g/mol
• Exact Mass: 1196.43
• IUPAC Name: N-[6-(2-acetamidoethyl)-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[acetyl(butan-2-yl)amino]propanamide;3-[acetyl(butan-2-yl)amino]-N-[6-(2-aminoethyl)-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide;acetyl 2,2,2-trifluoroacetate
• SMILES: CC(=O)OC(=O)C(F)(F)F.CCC(C)N(CCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(CCN)C2)C(C)=O.CCC(C)N(CCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(CCNC(C)=O)C2)C(C)=O
• InChI: InChI=1S/C27H35N5O3S2.C25H33N5O2S2.C4H3F3O3/c1-5-17(2)32(19(4)34)14-11-24(35)30-27-25(26-29-21-8-6-7-9-22(21)36-26)20-10-13-31(16-23(20)37-27)15-12-28-18(3)33;1-4-16(2)30(17(3)31)13-10-22(32)28-25-23(24-27-19-7-5-6-8-20(19)33-24)18-9-12-29(14-11-26)15-21(18)34-25;1-2(8)10-3(9)4(5,6)7/h6-9,17H,5,10-16H2,1-4H3,(H,28,33)(H,30,35);5-8,16H,4,9-15,26H2,1-3H3,(H,28,32);1H3
• InChIKey: BVGNKUCJEYVRCD-UHFFFAOYSA-N
• XLogP: 9.45
• TPSA: 229.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1197.51
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-acetamidoethyl)-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[acetyl(butan-2-yl)amino]propanamide;3-[acetyl(butan-2-yl)amino]-N-[6-(2-aminoethyl)-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide;acetyl 2,2,2-trifluoroacetate?

The IUPAC name of N-[6-(2-acetamidoethyl)-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[acetyl(butan-2-yl)amino]propanamide;3-[acetyl(butan-2-yl)amino]-N-[6-(2-aminoethyl)-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide;acetyl 2,2,2-trifluoroacetate (CID 157473032) is N-[6-(2-acetamidoethyl)-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[acetyl(butan-2-yl)amino]propanamide;3-[acetyl(butan-2-yl)amino]-N-[6-(2-aminoethyl)-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide;acetyl 2,2,2-trifluoroacetate.

What is the SMILES notation for N-[6-(2-acetamidoethyl)-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[acetyl(butan-2-yl)amino]propanamide;3-[acetyl(butan-2-yl)amino]-N-[6-(2-aminoethyl)-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide;acetyl 2,2,2-trifluoroacetate?

The canonical SMILES for N-[6-(2-acetamidoethyl)-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[acetyl(butan-2-yl)amino]propanamide;3-[acetyl(butan-2-yl)amino]-N-[6-(2-aminoethyl)-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide;acetyl 2,2,2-trifluoroacetate is CC(=O)OC(=O)C(F)(F)F.CCC(C)N(CCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(CCN)C2)C(C)=O.CCC(C)N(CCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(CCNC(C)=O)C2)C(C)=O.

What is the InChIKey of N-[6-(2-acetamidoethyl)-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[acetyl(butan-2-yl)amino]propanamide;3-[acetyl(butan-2-yl)amino]-N-[6-(2-aminoethyl)-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide;acetyl 2,2,2-trifluoroacetate?

The InChIKey is BVGNKUCJEYVRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O3S2.C25H33N5O2S2.C4H3F3O3/c1-5-17(2)32(19(4)34)14-11-24(35)30-27-25(26-29-21-8-6-7-9-22(21)36-26)20-10-13-31(16-23(20)37-27)15-12-28-18(3)33;1-4-16(2)30(17(3)31)13-10-22(32)28-25-23(24-27-19-7-5-6-8-20(19)33-24)18-9-12-29(14-11-26)15-21(18)34-25;1-2(8)10-3(9)4(5,6)7/h6-9,17H,5,10-16H2,1-4H3,(H,28,33)(H,30,35);5-8,16H,4,9-15,26H2,1-3H3,(H,28,32);1H3.

What are the key properties of N-[6-(2-acetamidoethyl)-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[acetyl(butan-2-yl)amino]propanamide;3-[acetyl(butan-2-yl)amino]-N-[6-(2-aminoethyl)-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide;acetyl 2,2,2-trifluoroacetate?

N-[6-(2-acetamidoethyl)-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[acetyl(butan-2-yl)amino]propanamide;3-[acetyl(butan-2-yl)amino]-N-[6-(2-aminoethyl)-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide;acetyl 2,2,2-trifluoroacetate has a molecular weight of 1197.51 g/mol, XLogP of 9.45, 19 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(2-acetamidoethyl)-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[acetyl(butan-2-yl)amino]propanamide;3-[acetyl(butan-2-yl)amino]-N-[6-(2-aminoethyl)-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide;acetyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 157473032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).