4-(4-methylphenyl)-2-[3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]thiophene-3-carboxamide

C25H21N5O2S2 — CID 46303776

IUPAC4-(4-methylphenyl)-2-[3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]thiophene-3-carboxamide
SMILESCc1ccc(-c2csc(NC(=O)CCSc3nnc4ccc5ccccc5n34)c2C(N)=O)cc1
InChIInChI=1S/C25H21N5O2S2/c1-15-6-8-16(9-7-15)18-14-34-24(22(18)23(26)32)27-21(31)12-13-33-25-29-28-20-11-10-17-4-2-3-5-19(17)30(20)25/h2-11,14H,12-13H2,1H3,(H2,26,32)(H,27,31)
InChIKeyBGEWTHDRZFYWPM-UHFFFAOYSA-N
MW487.61 g/mol
LogP5.14
Rot. Bonds7

About 4-(4-methylphenyl)-2-[3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]thiophene-3-carboxamide

4-(4-methylphenyl)-2-[3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]thiophene-3-carboxamide (PubChem CID 46303776) has the molecular formula C25H21N5O2S2 and a molecular weight of 487.61 g/mol. Its IUPAC name is 4-(4-methylphenyl)-2-[3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]thiophene-3-carboxamide.

Molecular Properties

Compound Name4-(4-methylphenyl)-2-[3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]thiophene-3-carboxamide
PubChem CID46303776
Molecular FormulaC25H21N5O2S2
Molecular Weight487.61 g/mol
Exact Mass487.11
IUPAC Name4-(4-methylphenyl)-2-[3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]thiophene-3-carboxamide
SMILESCc1ccc(-c2csc(NC(=O)CCSc3nnc4ccc5ccccc5n34)c2C(N)=O)cc1
InChIInChI=1S/C25H21N5O2S2/c1-15-6-8-16(9-7-15)18-14-34-24(22(18)23(26)32)27-21(31)12-13-33-25-29-28-20-11-10-17-4-2-3-5-19(17)30(20)25/h2-11,14H,12-13H2,1H3,(H2,26,32)(H,27,31)
InChIKeyBGEWTHDRZFYWPM-UHFFFAOYSA-N
XLogP5.14
TPSA102.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.61
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3,5-dimethylphenyl)-3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanamide
CID 46303689
2-[3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 39758131
methyl 4,5-dimethyl-2-[3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]thiophene-3-carboxylate
CID 46303772
N-(4-methylphenyl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)acetamide
CID 4181210
N-(5-chloro-2-methylphenyl)-3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanamide
CID 46303693
N-(3-chloro-4-methylphenyl)-3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanamide
CID 46303692
ethyl 4-(4-chlorophenyl)-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
CID 2383609
N-(2-methylphenyl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)acetamide
CID 9125389
methyl 2-[[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19729793
ethyl 4-(4-methylphenyl)-2-[[2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 2241354
N-[3-cyano-4-(4-methoxyphenyl)thiophen-2-yl]-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 46304247
4-[[3-carbamoyl-4-(4-chlorophenyl)thiophen-2-yl]amino]-4-oxobutanoic acid
CID 17378866

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-2-[3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]thiophene-3-carboxamide?
The IUPAC name of 4-(4-methylphenyl)-2-[3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]thiophene-3-carboxamide (CID 46303776) is 4-(4-methylphenyl)-2-[3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]thiophene-3-carboxamide.
What is the SMILES notation for 4-(4-methylphenyl)-2-[3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]thiophene-3-carboxamide?
The canonical SMILES for 4-(4-methylphenyl)-2-[3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]thiophene-3-carboxamide is Cc1ccc(-c2csc(NC(=O)CCSc3nnc4ccc5ccccc5n34)c2C(N)=O)cc1.
What is the InChIKey of 4-(4-methylphenyl)-2-[3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]thiophene-3-carboxamide?
The InChIKey is BGEWTHDRZFYWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O2S2/c1-15-6-8-16(9-7-15)18-14-34-24(22(18)23(26)32)27-21(31)12-13-33-25-29-28-20-11-10-17-4-2-3-5-19(17)30(20)25/h2-11,14H,12-13H2,1H3,(H2,26,32)(H,27,31).
What are the key properties of 4-(4-methylphenyl)-2-[3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]thiophene-3-carboxamide?
4-(4-methylphenyl)-2-[3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]thiophene-3-carboxamide has a molecular weight of 487.61 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-2-[3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]thiophene-3-carboxamide is sourced from PubChem (CID 46303776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).