ethyl 3-[(3S)-8-[[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3-(hydroxymethyl)-1,2,3,4-tetrahydroquinolin-6-yl]propanoate

C32H41FN4O6S2 — CID 70083975

About ethyl 3-[(3S)-8-[[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3-(hydroxymethyl)-1,2,3,4-tetrahydroquinolin-6-yl]propanoate

ethyl 3-[(3S)-8-[[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3-(hydroxymethyl)-1,2,3,4-tetrahydroquinolin-6-yl]propanoate (PubChem CID 70083975) has the molecular formula C32H41FN4O6S2 and a molecular weight of 660.83 g/mol. Its IUPAC name is ethyl 3-[(3S)-8-[[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3-(hydroxymethyl)-1,2,3,4-tetrahydroquinolin-6-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[(3S)-8-[[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3-(hydroxymethyl)-1,2,3,4-tetrahydroquinolin-6-yl]propanoate
• PubChem CID: 70083975
• Molecular Formula: C32H41FN4O6S2
• Molecular Weight: 660.83 g/mol
• Exact Mass: 660.25
• IUPAC Name: ethyl 3-[(3S)-8-[[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3-(hydroxymethyl)-1,2,3,4-tetrahydroquinolin-6-yl]propanoate
• SMILES: CCOC(=O)CCc1cc2c(c(S(=O)(=O)N[C@@H](Cc3nc4ccccc4s3)C(=O)N3CCC(CCF)CC3)c1)NC[C@@H](CO)C2
• InChI: InChI=1S/C32H41FN4O6S2/c1-2-43-30(39)8-7-22-15-24-16-23(20-38)19-34-31(24)28(17-22)45(41,42)36-26(18-29-35-25-5-3-4-6-27(25)44-29)32(40)37-13-10-21(9-12-33)11-14-37/h3-6,15,17,21,23,26,34,36,38H,2,7-14,16,18-20H2,1H3/t23-,26-/m0/s1
• InChIKey: MSNAKXDDPHXBFL-OZXSUGGESA-N
• XLogP: 3.86
• TPSA: 137.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.83
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3S)-8-[[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3-(hydroxymethyl)-1,2,3,4-tetrahydroquinolin-6-yl]propanoate?

The IUPAC name of ethyl 3-[(3S)-8-[[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3-(hydroxymethyl)-1,2,3,4-tetrahydroquinolin-6-yl]propanoate (CID 70083975) is ethyl 3-[(3S)-8-[[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3-(hydroxymethyl)-1,2,3,4-tetrahydroquinolin-6-yl]propanoate.

What is the SMILES notation for ethyl 3-[(3S)-8-[[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3-(hydroxymethyl)-1,2,3,4-tetrahydroquinolin-6-yl]propanoate?

The canonical SMILES for ethyl 3-[(3S)-8-[[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3-(hydroxymethyl)-1,2,3,4-tetrahydroquinolin-6-yl]propanoate is CCOC(=O)CCc1cc2c(c(S(=O)(=O)N[C@@H](Cc3nc4ccccc4s3)C(=O)N3CCC(CCF)CC3)c1)NC[C@@H](CO)C2.

What is the InChIKey of ethyl 3-[(3S)-8-[[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3-(hydroxymethyl)-1,2,3,4-tetrahydroquinolin-6-yl]propanoate?

The InChIKey is MSNAKXDDPHXBFL-OZXSUGGESA-N. The full InChI is InChI=1S/C32H41FN4O6S2/c1-2-43-30(39)8-7-22-15-24-16-23(20-38)19-34-31(24)28(17-22)45(41,42)36-26(18-29-35-25-5-3-4-6-27(25)44-29)32(40)37-13-10-21(9-12-33)11-14-37/h3-6,15,17,21,23,26,34,36,38H,2,7-14,16,18-20H2,1H3/t23-,26-/m0/s1.

What are the key properties of ethyl 3-[(3S)-8-[[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3-(hydroxymethyl)-1,2,3,4-tetrahydroquinolin-6-yl]propanoate?

ethyl 3-[(3S)-8-[[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3-(hydroxymethyl)-1,2,3,4-tetrahydroquinolin-6-yl]propanoate has a molecular weight of 660.83 g/mol, XLogP of 3.86, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[(3S)-8-[[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3-(hydroxymethyl)-1,2,3,4-tetrahydroquinolin-6-yl]propanoate is sourced from PubChem (CID 70083975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).