N-[2-[5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide

C20H19N5O4S2 — CID 2231941

IUPACN-[2-[5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide
SMILESC=CCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H19N5O4S2/c1-2-10-24-18(8-9-21-19(27)17-7-4-11-30-17)22-23-20(24)31-13-16(26)14-5-3-6-15(12-14)25(28)29/h2-7,11-12H,1,8-10,13H2,(H,21,27)
InChIKeyGHYKGSRSTVMMLM-UHFFFAOYSA-N
MW457.54 g/mol
LogP3.38
Rot. Bonds11

About N-[2-[5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide

N-[2-[5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide (PubChem CID 2231941) has the molecular formula C20H19N5O4S2 and a molecular weight of 457.54 g/mol. Its IUPAC name is N-[2-[5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide
PubChem CID2231941
Molecular FormulaC20H19N5O4S2
Molecular Weight457.54 g/mol
Exact Mass457.09
IUPAC NameN-[2-[5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide
SMILESC=CCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H19N5O4S2/c1-2-10-24-18(8-9-21-19(27)17-7-4-11-30-17)22-23-20(24)31-13-16(26)14-5-3-6-15(12-14)25(28)29/h2-7,11-12H,1,8-10,13H2,(H,21,27)
InChIKeyGHYKGSRSTVMMLM-UHFFFAOYSA-N
XLogP3.38
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[2-[5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5-benzyl-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone
CID 1249995
N-{2-[5-({2-[(3-acetylphenyl)amino]-2-oxoethyl}thio)-4-allyl-4H-1,2,4-triazol-3-yl]ethyl}-2-thiophenecarboxamide
CID 2977207
3-Nitro-4-[[4-(2-oxolanylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]thio]benzamide
CID 3304642
3-nitro-N-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide
CID 2086062
N-[1-[5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 2965873
N-((5-((2-(hydroxyamino)-2-oxoethyl)thio)-4-(p-tolyl)-4H-1,2,4-triazol-3-yl)methyl)thiophene-2-carboxamide
CID 16194802
4-[[2-[[4-Methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 7742698
4-[2-[[4-Methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzamide
CID 16248910
4-((((4-Allyl-5-(2-thienyl)-4H-1,2,4-triazol-3-YL)thio)acetyl)amino)benzamide
CID 1840930
2-{[4-allyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-{3-nitrophenyl}ethanone
CID 2133519
4-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
CID 16261153
2-[4-ethyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide
CID 2226946

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-[5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide (CID 2231941) is N-[2-[5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-[5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide is C=CCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-[5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide?
The InChIKey is GHYKGSRSTVMMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4S2/c1-2-10-24-18(8-9-21-19(27)17-7-4-11-30-17)22-23-20(24)31-13-16(26)14-5-3-6-15(12-14)25(28)29/h2-7,11-12H,1,8-10,13H2,(H,21,27).
What are the key properties of N-[2-[5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide?
N-[2-[5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide has a molecular weight of 457.54 g/mol, XLogP of 3.38, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 2231941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).