2-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]carbamoyl]-1,2,3,4-tetrahydroquinolin-6-yl]propanoic acid

C21H21N5O3S2 — CID 20618542

IUPAC2-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]carbamoyl]-1,2,3,4-tetrahydroquinolin-6-yl]propanoic acid
SMILESCC(C(=O)O)c1ccc2c(c1)CC(C(=O)Nc1cccc(-n3c(=S)[nH][nH]c3=S)c1)CN2
InChIInChI=1S/C21H21N5O3S2/c1-11(19(28)29)12-5-6-17-13(7-12)8-14(10-22-17)18(27)23-15-3-2-4-16(9-15)26-20(30)24-25-21(26)31/h2-7,9,11,14,22H,8,10H2,1H3,(H,23,27)(H,24,30)(H,25,31)(H,28,29)
InChIKeyUDILXGCJVSRLRH-UHFFFAOYSA-N
MW455.57 g/mol
LogP4.00
Rot. Bonds5

About 2-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]carbamoyl]-1,2,3,4-tetrahydroquinolin-6-yl]propanoic acid

2-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]carbamoyl]-1,2,3,4-tetrahydroquinolin-6-yl]propanoic acid (PubChem CID 20618542) has the molecular formula C21H21N5O3S2 and a molecular weight of 455.57 g/mol. Its IUPAC name is 2-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]carbamoyl]-1,2,3,4-tetrahydroquinolin-6-yl]propanoic acid.

Molecular Properties

Compound Name2-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]carbamoyl]-1,2,3,4-tetrahydroquinolin-6-yl]propanoic acid
PubChem CID20618542
Molecular FormulaC21H21N5O3S2
Molecular Weight455.57 g/mol
Exact Mass455.11
IUPAC Name2-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]carbamoyl]-1,2,3,4-tetrahydroquinolin-6-yl]propanoic acid
SMILESCC(C(=O)O)c1ccc2c(c1)CC(C(=O)Nc1cccc(-n3c(=S)[nH][nH]c3=S)c1)CN2
InChIInChI=1S/C21H21N5O3S2/c1-11(19(28)29)12-5-6-17-13(7-12)8-14(10-22-17)18(27)23-15-3-2-4-16(9-15)26-20(30)24-25-21(26)31/h2-7,9,11,14,22H,8,10H2,1H3,(H,23,27)(H,24,30)(H,25,31)(H,28,29)
InChIKeyUDILXGCJVSRLRH-UHFFFAOYSA-N
XLogP4.00
TPSA114.94 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 54.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(3-chlorophenyl)-1,2,3,4-tetrahydroquinoline-3-carboxamide
CID 106901173
(3R)-N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 97074856
5-oxo-N-(3-phenylphenyl)pyrrolidine-3-carboxamide
CID 136542533
N-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydroquinoline-3-carboxamide
CID 106901165
N-(3-fluoro-5-methylphenyl)-1,2,3,4-tetrahydroquinoline-3-carboxamide
CID 106901584
4-[3-(cyclopropylamino)phenyl]-1,2,4-triazolidine-3,5-dithione
CID 70967773
(3S)-1-[3-(cyclobutanecarbonylamino)phenyl]-5-oxo-N-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 92898741
N-(4-chlorophenyl)-1,2,3,4-tetrahydroquinoline-3-carboxamide
CID 106901174
2-[3-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-N-formylanilino]anilino]propanoic acid
CID 89049927
1-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]carbamoylamino]phenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 20618415
(3S)-1-[3-(cyclobutanecarbonylamino)phenyl]-5-oxo-N-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 92898745
N-(4-hydroxy-3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 115338810

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]carbamoyl]-1,2,3,4-tetrahydroquinolin-6-yl]propanoic acid?
The IUPAC name of 2-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]carbamoyl]-1,2,3,4-tetrahydroquinolin-6-yl]propanoic acid (CID 20618542) is 2-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]carbamoyl]-1,2,3,4-tetrahydroquinolin-6-yl]propanoic acid.
What is the SMILES notation for 2-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]carbamoyl]-1,2,3,4-tetrahydroquinolin-6-yl]propanoic acid?
The canonical SMILES for 2-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]carbamoyl]-1,2,3,4-tetrahydroquinolin-6-yl]propanoic acid is CC(C(=O)O)c1ccc2c(c1)CC(C(=O)Nc1cccc(-n3c(=S)[nH][nH]c3=S)c1)CN2.
What is the InChIKey of 2-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]carbamoyl]-1,2,3,4-tetrahydroquinolin-6-yl]propanoic acid?
The InChIKey is UDILXGCJVSRLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S2/c1-11(19(28)29)12-5-6-17-13(7-12)8-14(10-22-17)18(27)23-15-3-2-4-16(9-15)26-20(30)24-25-21(26)31/h2-7,9,11,14,22H,8,10H2,1H3,(H,23,27)(H,24,30)(H,25,31)(H,28,29).
What are the key properties of 2-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]carbamoyl]-1,2,3,4-tetrahydroquinolin-6-yl]propanoic acid?
2-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]carbamoyl]-1,2,3,4-tetrahydroquinolin-6-yl]propanoic acid has a molecular weight of 455.57 g/mol, XLogP of 4.00, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]carbamoyl]-1,2,3,4-tetrahydroquinolin-6-yl]propanoic acid is sourced from PubChem (CID 20618542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).