2-[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]thiophene-3-carboxamide

C14H17N5O2S2 — CID 46618740

IUPAC2-[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]thiophene-3-carboxamide
SMILESC=CCn1c(C)nnc1SC(C)C(=O)Nc1sccc1C(N)=O
InChIInChI=1S/C14H17N5O2S2/c1-4-6-19-9(3)17-18-14(19)23-8(2)12(21)16-13-10(11(15)20)5-7-22-13/h4-5,7-8H,1,6H2,2-3H3,(H2,15,20)(H,16,21)
InChIKeyDIKAIBHZOXHCNP-UHFFFAOYSA-N
MW351.46 g/mol
LogP2.05
Rot. Bonds7

About 2-[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]thiophene-3-carboxamide

2-[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]thiophene-3-carboxamide (PubChem CID 46618740) has the molecular formula C14H17N5O2S2 and a molecular weight of 351.46 g/mol. Its IUPAC name is 2-[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]thiophene-3-carboxamide
PubChem CID46618740
Molecular FormulaC14H17N5O2S2
Molecular Weight351.46 g/mol
Exact Mass351.08
IUPAC Name2-[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]thiophene-3-carboxamide
SMILESC=CCn1c(C)nnc1SC(C)C(=O)Nc1sccc1C(N)=O
InChIInChI=1S/C14H17N5O2S2/c1-4-6-19-9(3)17-18-14(19)23-8(2)12(21)16-13-10(11(15)20)5-7-22-13/h4-5,7-8H,1,6H2,2-3H3,(H2,15,20)(H,16,21)
InChIKeyDIKAIBHZOXHCNP-UHFFFAOYSA-N
XLogP2.05
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.46
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]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
2-[[(2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]thiophene-3-carboxamide
CID 8739946
(2R)-N-[4-(dimethylamino)phenyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 25409442
2-[2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]thiophene-3-carboxamide
CID 55423029
N-(3-bromophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46618393
(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 37032564
(2S)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide
CID 7420798
2-[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropanoylamino]thiophene-3-carboxamide
CID 46639630
(2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7420900
2-[2-(1-cyclopropylimidazol-2-yl)sulfanylpropanoylamino]thiophene-3-carboxamide
CID 18141467
2-[[(2R)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoyl]amino]thiophene-3-carboxamide
CID 40675733
N-(3-chloro-4-cyanophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 78655209

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]thiophene-3-carboxamide?
The IUPAC name of 2-[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]thiophene-3-carboxamide (CID 46618740) is 2-[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]thiophene-3-carboxamide.
What is the SMILES notation for 2-[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]thiophene-3-carboxamide?
The canonical SMILES for 2-[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]thiophene-3-carboxamide is C=CCn1c(C)nnc1SC(C)C(=O)Nc1sccc1C(N)=O.
What is the InChIKey of 2-[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]thiophene-3-carboxamide?
The InChIKey is DIKAIBHZOXHCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2S2/c1-4-6-19-9(3)17-18-14(19)23-8(2)12(21)16-13-10(11(15)20)5-7-22-13/h4-5,7-8H,1,6H2,2-3H3,(H2,15,20)(H,16,21).
What are the key properties of 2-[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]thiophene-3-carboxamide?
2-[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]thiophene-3-carboxamide has a molecular weight of 351.46 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]thiophene-3-carboxamide is sourced from PubChem (CID 46618740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).