2-[3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C24H25N5O2S2 — CID 46304244

IUPAC2-[3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1cc2nnc(SCCC(=O)Nc3sc4c(c3C(N)=O)CCCC4)n2c2c(C)cccc12
InChIInChI=1S/C24H25N5O2S2/c1-13-6-5-8-15-14(2)12-18-27-28-24(29(18)21(13)15)32-11-10-19(30)26-23-20(22(25)31)16-7-3-4-9-17(16)33-23/h5-6,8,12H,3-4,7,9-11H2,1-2H3,(H2,25,31)(H,26,30)
InChIKeyHXMHHWJVNPLYTC-UHFFFAOYSA-N
MW479.63 g/mol
LogP4.66
Rot. Bonds6

About 2-[3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 46304244) has the molecular formula C24H25N5O2S2 and a molecular weight of 479.63 g/mol. Its IUPAC name is 2-[3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID46304244
Molecular FormulaC24H25N5O2S2
Molecular Weight479.63 g/mol
Exact Mass479.14
IUPAC Name2-[3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1cc2nnc(SCCC(=O)Nc3sc4c(c3C(N)=O)CCCC4)n2c2c(C)cccc12
InChIInChI=1S/C24H25N5O2S2/c1-13-6-5-8-15-14(2)12-18-27-28-24(29(18)21(13)15)32-11-10-19(30)26-23-20(22(25)31)16-7-3-4-9-17(16)33-23/h5-6,8,12H,3-4,7,9-11H2,1-2H3,(H2,25,31)(H,26,30)
InChIKeyHXMHHWJVNPLYTC-UHFFFAOYSA-N
XLogP4.66
TPSA102.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

2-[3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 39758131
3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 39758336
N-(3-acetylphenyl)-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 46304164
ethyl 2-[[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1183984
N-[5-chloro-2-(trifluoromethyl)phenyl]-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 46304167
N-(3-chloro-4-methylphenyl)-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 46304155
3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 39758324
prop-2-enyl 2-[3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 46304207
N-(4-chlorophenyl)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 16876575
ethyl 4,5-dimethyl-2-[3-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]thiophene-3-carboxylate
CID 46304484
ethyl 2-[3-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2241370
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 46304244) is 2-[3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1cc2nnc(SCCC(=O)Nc3sc4c(c3C(N)=O)CCCC4)n2c2c(C)cccc12.
What is the InChIKey of 2-[3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is HXMHHWJVNPLYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2S2/c1-13-6-5-8-15-14(2)12-18-27-28-24(29(18)21(13)15)32-11-10-19(30)26-23-20(22(25)31)16-7-3-4-9-17(16)33-23/h5-6,8,12H,3-4,7,9-11H2,1-2H3,(H2,25,31)(H,26,30).
What are the key properties of 2-[3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 479.63 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 46304244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).