3-[8-[[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]propanoic acid

C31H39FN4O6S2 — CID 70086579

IUPAC3-[8-[[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]propanoic acid
SMILESCCOC1CNc2c(cc(CCC(=O)O)cc2S(=O)(=O)N[C@@H](Cc2nc3ccccc3s2)C(=O)N2CCC(CCF)CC2)C1
InChIInChI=1S/C31H39FN4O6S2/c1-2-42-23-17-22-15-21(7-8-29(37)38)16-27(30(22)33-19-23)44(40,41)35-25(18-28-34-24-5-3-4-6-26(24)43-28)31(39)36-13-10-20(9-12-32)11-14-36/h3-6,15-16,20,23,25,33,35H,2,7-14,17-19H2,1H3,(H,37,38)/t23?,25-/m0/s1
InChIKeyAGAFGDYWWAKAFN-YNMFNDETSA-N
MW646.81 g/mol
LogP4.17
Rot. Bonds13

About 3-[8-[[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]propanoic acid

3-[8-[[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]propanoic acid (PubChem CID 70086579) has the molecular formula C31H39FN4O6S2 and a molecular weight of 646.81 g/mol. Its IUPAC name is 3-[8-[[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[8-[[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]propanoic acid
PubChem CID70086579
Molecular FormulaC31H39FN4O6S2
Molecular Weight646.81 g/mol
Exact Mass646.23
IUPAC Name3-[8-[[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]propanoic acid
SMILESCCOC1CNc2c(cc(CCC(=O)O)cc2S(=O)(=O)N[C@@H](Cc2nc3ccccc3s2)C(=O)N2CCC(CCF)CC2)C1
InChIInChI=1S/C31H39FN4O6S2/c1-2-42-23-17-22-15-21(7-8-29(37)38)16-27(30(22)33-19-23)44(40,41)35-25(18-28-34-24-5-3-4-6-26(24)43-28)31(39)36-13-10-20(9-12-32)11-14-36/h3-6,15-16,20,23,25,33,35H,2,7-14,17-19H2,1H3,(H,37,38)/t23?,25-/m0/s1
InChIKeyAGAFGDYWWAKAFN-YNMFNDETSA-N
XLogP4.17
TPSA137.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.81
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[8-[[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]propanoic acid with MolForge

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Related Compounds

3-[(3S)-8-[[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3-butyl-1,2,3,4-tetrahydroquinolin-6-yl]propanoic acid
CID 70085026
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
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
8-[[3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-5-carboxylic acid
CID 70086690
methyl 3-[1-[(2S)-3-(1,3-benzothiazol-2-yl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]propanoate
CID 70084549
benzyl N-[3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 70088060
N-[(2S)-3-(1,3-benzothiazol-2-yl)-1-oxo-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]propan-2-yl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonamide
CID 139791237
N-[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperazin-1-yl]-1-oxopropan-2-yl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonamide
CID 139791259
2-[4-[3-(1,3-benzothiazol-2-yl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperazin-1-yl]acetic acid
CID 70086280
(2S)-3-(1,3-benzothiazol-2-yl)-2-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoic acid
CID 54426291
N-[(2S)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]pyridine-3-sulfonamide
CID 15519907
N-[(2S)-3-(1,3-benzothiazol-2-yl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonamide
CID 54128553

Frequently Asked Questions

What is the IUPAC name of 3-[8-[[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]propanoic acid?
The IUPAC name of 3-[8-[[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]propanoic acid (CID 70086579) is 3-[8-[[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]propanoic acid.
What is the SMILES notation for 3-[8-[[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]propanoic acid?
The canonical SMILES for 3-[8-[[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]propanoic acid is CCOC1CNc2c(cc(CCC(=O)O)cc2S(=O)(=O)N[C@@H](Cc2nc3ccccc3s2)C(=O)N2CCC(CCF)CC2)C1.
What is the InChIKey of 3-[8-[[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]propanoic acid?
The InChIKey is AGAFGDYWWAKAFN-YNMFNDETSA-N. The full InChI is InChI=1S/C31H39FN4O6S2/c1-2-42-23-17-22-15-21(7-8-29(37)38)16-27(30(22)33-19-23)44(40,41)35-25(18-28-34-24-5-3-4-6-26(24)43-28)31(39)36-13-10-20(9-12-32)11-14-36/h3-6,15-16,20,23,25,33,35H,2,7-14,17-19H2,1H3,(H,37,38)/t23?,25-/m0/s1.
What are the key properties of 3-[8-[[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]propanoic acid?
3-[8-[[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]propanoic acid has a molecular weight of 646.81 g/mol, XLogP of 4.17, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]propanoic acid is sourced from PubChem (CID 70086579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).