2-[[(2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]thiophene-3-carboxamide

C17H18N6O2S2 — CID 8739946

IUPAC2-[[(2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]thiophene-3-carboxamide
SMILESCCn1c(S[C@@H](C)C(=O)Nc2sccc2C(N)=O)nnc1-c1ccncc1
InChIInChI=1S/C17H18N6O2S2/c1-3-23-14(11-4-7-19-8-5-11)21-22-17(23)27-10(2)15(25)20-16-12(13(18)24)6-9-26-16/h4-10H,3H2,1-2H3,(H2,18,24)(H,20,25)/t10-/m0/s1
InChIKeyFYUMYWRREVTFGC-JTQLQIEISA-N
MW402.51 g/mol
LogP2.64
Rot. Bonds7

About 2-[[(2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]thiophene-3-carboxamide

2-[[(2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]thiophene-3-carboxamide (PubChem CID 8739946) has the molecular formula C17H18N6O2S2 and a molecular weight of 402.51 g/mol. Its IUPAC name is 2-[[(2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[(2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]thiophene-3-carboxamide
PubChem CID8739946
Molecular FormulaC17H18N6O2S2
Molecular Weight402.51 g/mol
Exact Mass402.09
IUPAC Name2-[[(2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]thiophene-3-carboxamide
SMILESCCn1c(S[C@@H](C)C(=O)Nc2sccc2C(N)=O)nnc1-c1ccncc1
InChIInChI=1S/C17H18N6O2S2/c1-3-23-14(11-4-7-19-8-5-11)21-22-17(23)27-10(2)15(25)20-16-12(13(18)24)6-9-26-16/h4-10H,3H2,1-2H3,(H2,18,24)(H,20,25)/t10-/m0/s1
InChIKeyFYUMYWRREVTFGC-JTQLQIEISA-N
XLogP2.64
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[(2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]thiophene-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

2-[[(2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]thiophene-3-carboxamide
CID 8739840
(2S)-N-(4-acetamidophenyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7625705
2-[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]thiophene-3-carboxamide
CID 46618740
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 71006499
2-[2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]thiophene-3-carboxamide
CID 55423029
N-(2-acetylphenyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51235335
(2S)-N-(2-acetylphenyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8739942
N-(2-chloro-3-pyridinyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 55420581
2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 6500541
(2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylpropanamide
CID 8739903
(2R)-N-(3-chloro-4-fluorophenyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8739908
(2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)propanamide
CID 8739893

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]thiophene-3-carboxamide?
The IUPAC name of 2-[[(2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]thiophene-3-carboxamide (CID 8739946) is 2-[[(2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[(2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 2-[[(2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]thiophene-3-carboxamide is CCn1c(S[C@@H](C)C(=O)Nc2sccc2C(N)=O)nnc1-c1ccncc1.
What is the InChIKey of 2-[[(2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]thiophene-3-carboxamide?
The InChIKey is FYUMYWRREVTFGC-JTQLQIEISA-N. The full InChI is InChI=1S/C17H18N6O2S2/c1-3-23-14(11-4-7-19-8-5-11)21-22-17(23)27-10(2)15(25)20-16-12(13(18)24)6-9-26-16/h4-10H,3H2,1-2H3,(H2,18,24)(H,20,25)/t10-/m0/s1.
What are the key properties of 2-[[(2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]thiophene-3-carboxamide?
2-[[(2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]thiophene-3-carboxamide has a molecular weight of 402.51 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 8739946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).