2-[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]thiophene-3-carboxamide

C20H23ClN6O2S2 — CID 55422480

IUPAC2-[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]thiophene-3-carboxamide
SMILESCC(Sc1nnc(C(C)N(C)C)n1-c1ccc(Cl)cc1)C(=O)Nc1sccc1C(N)=O
InChIInChI=1S/C20H23ClN6O2S2/c1-11(26(3)4)17-24-25-20(27(17)14-7-5-13(21)6-8-14)31-12(2)18(29)23-19-15(16(22)28)9-10-30-19/h5-12H,1-4H3,(H2,22,28)(H,23,29)
InChIKeyAIAFASYDXUPXEL-UHFFFAOYSA-N
MW479.03 g/mol
LogP3.82
Rot. Bonds8

About 2-[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]thiophene-3-carboxamide

2-[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]thiophene-3-carboxamide (PubChem CID 55422480) has the molecular formula C20H23ClN6O2S2 and a molecular weight of 479.03 g/mol. Its IUPAC name is 2-[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]thiophene-3-carboxamide
PubChem CID55422480
Molecular FormulaC20H23ClN6O2S2
Molecular Weight479.03 g/mol
Exact Mass478.10
IUPAC Name2-[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]thiophene-3-carboxamide
SMILESCC(Sc1nnc(C(C)N(C)C)n1-c1ccc(Cl)cc1)C(=O)Nc1sccc1C(N)=O
InChIInChI=1S/C20H23ClN6O2S2/c1-11(26(3)4)17-24-25-20(27(17)14-7-5-13(21)6-8-14)31-12(2)18(29)23-19-15(16(22)28)9-10-30-19/h5-12H,1-4H3,(H2,22,28)(H,23,29)
InChIKeyAIAFASYDXUPXEL-UHFFFAOYSA-N
XLogP3.82
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.03
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-chloro-4-fluorophenyl)-2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55422524
2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-2-pyridinyl)propanamide
CID 24593790
2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 45354333
(2R)-2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
CID 2494053
1-[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one
CID 55422453
2-[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]thiophene-3-carboxamide
CID 46618740
2-[2-(1-cyclopropylimidazol-2-yl)sulfanylpropanoylamino]thiophene-3-carboxamide
CID 18141467
2-[[(2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]amino]thiophene-3-carboxamide
CID 9382904
2-[[(2S)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]thiophene-3-carboxamide
CID 41210615
1-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2494503
2-[2-[(4-chlorophenyl)methyl-methylamino]propanoylamino]thiophene-3-carboxamide
CID 55432559
2-[[4-(4-chlorophenyl)-5-[(1R)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
CID 2493818

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]thiophene-3-carboxamide?
The IUPAC name of 2-[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]thiophene-3-carboxamide (CID 55422480) is 2-[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]thiophene-3-carboxamide.
What is the SMILES notation for 2-[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]thiophene-3-carboxamide?
The canonical SMILES for 2-[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]thiophene-3-carboxamide is CC(Sc1nnc(C(C)N(C)C)n1-c1ccc(Cl)cc1)C(=O)Nc1sccc1C(N)=O.
What is the InChIKey of 2-[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]thiophene-3-carboxamide?
The InChIKey is AIAFASYDXUPXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O2S2/c1-11(26(3)4)17-24-25-20(27(17)14-7-5-13(21)6-8-14)31-12(2)18(29)23-19-15(16(22)28)9-10-30-19/h5-12H,1-4H3,(H2,22,28)(H,23,29).
What are the key properties of 2-[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]thiophene-3-carboxamide?
2-[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]thiophene-3-carboxamide has a molecular weight of 479.03 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]thiophene-3-carboxamide is sourced from PubChem (CID 55422480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).