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

C33H43FN4O5S3 — CID 70085667

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-(methylsulfanylmethyl)-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-(methylsulfanylmethyl)-1,2,3,4-tetrahydroquinolin-6-yl]propanoate (PubChem CID 70085667) has the molecular formula C33H43FN4O5S3 and a molecular weight of 690.93 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-(methylsulfanylmethyl)-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-(methylsulfanylmethyl)-1,2,3,4-tetrahydroquinolin-6-yl]propanoate
• PubChem CID: 70085667
• Molecular Formula: C33H43FN4O5S3
• Molecular Weight: 690.93 g/mol
• Exact Mass: 690.24
• 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-(methylsulfanylmethyl)-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](CSC)C2
• InChI: InChI=1S/C33H43FN4O5S3/c1-3-43-31(39)9-8-23-16-25-17-24(21-44-2)20-35-32(25)29(18-23)46(41,42)37-27(19-30-36-26-6-4-5-7-28(26)45-30)33(40)38-14-11-22(10-13-34)12-15-38/h4-7,16,18,22,24,27,35,37H,3,8-15,17,19-21H2,1-2H3/t24-,27-/m0/s1
• InChIKey: RVCLMSBOCPOUQO-IGKIAQTJSA-N
• XLogP: 5.23
• TPSA: 117.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.93
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
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-(methylsulfanylmethyl)-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-(methylsulfanylmethyl)-1,2,3,4-tetrahydroquinolin-6-yl]propanoate (CID 70085667) 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-(methylsulfanylmethyl)-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-(methylsulfanylmethyl)-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-(methylsulfanylmethyl)-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](CSC)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-(methylsulfanylmethyl)-1,2,3,4-tetrahydroquinolin-6-yl]propanoate?

The InChIKey is RVCLMSBOCPOUQO-IGKIAQTJSA-N. The full InChI is InChI=1S/C33H43FN4O5S3/c1-3-43-31(39)9-8-23-16-25-17-24(21-44-2)20-35-32(25)29(18-23)46(41,42)37-27(19-30-36-26-6-4-5-7-28(26)45-30)33(40)38-14-11-22(10-13-34)12-15-38/h4-7,16,18,22,24,27,35,37H,3,8-15,17,19-21H2,1-2H3/t24-,27-/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-(methylsulfanylmethyl)-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-(methylsulfanylmethyl)-1,2,3,4-tetrahydroquinolin-6-yl]propanoate has a molecular weight of 690.93 g/mol, XLogP of 5.23, 14 rotatable bonds, 2 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-(methylsulfanylmethyl)-1,2,3,4-tetrahydroquinolin-6-yl]propanoate is sourced from PubChem (CID 70085667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).