ethyl 2-[[4-phenyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate

C18H18N4O3S2 — CID 2159395

IUPACethyl 2-[[4-phenyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(CNC(=O)c2cccs2)n1-c1ccccc1
InChIInChI=1S/C18H18N4O3S2/c1-2-25-16(23)12-27-18-21-20-15(22(18)13-7-4-3-5-8-13)11-19-17(24)14-9-6-10-26-14/h3-10H,2,11-12H2,1H3,(H,19,24)
InChIKeyURMBCRQSBJSVIY-UHFFFAOYSA-N
MW402.50 g/mol
LogP2.91
Rot. Bonds8

About ethyl 2-[[4-phenyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate

ethyl 2-[[4-phenyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 2159395) has the molecular formula C18H18N4O3S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is ethyl 2-[[4-phenyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-phenyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID2159395
Molecular FormulaC18H18N4O3S2
Molecular Weight402.50 g/mol
Exact Mass402.08
IUPAC Nameethyl 2-[[4-phenyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(CNC(=O)c2cccs2)n1-c1ccccc1
InChIInChI=1S/C18H18N4O3S2/c1-2-25-16(23)12-27-18-21-20-15(22(18)13-7-4-3-5-8-13)11-19-17(24)14-9-6-10-26-14/h3-10H,2,11-12H2,1H3,(H,19,24)
InChIKeyURMBCRQSBJSVIY-UHFFFAOYSA-N
XLogP2.91
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[4-phenyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

N-[2-(5-{[2-(4-chloroanilino)-2-oxoethyl]sulfanyl}-4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-thiophenecarboxamide
CID 986436
N-[(5-{[2-(4-chloroanilino)-2-oxoethyl]sulfanyl}-4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-2-thiophenecarboxamide
CID 986504
2-[(5-methyl-4-phenyl-4H-1,2,4-triazol-3-yl)thio]-N-(2-thienylmethyl)acetamide
CID 832346
ethyl 2-((4-phenethyl-5-((thiophene-2-carboxamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetate
CID 2159394
N-{2-[4-allyl-5-({2-[(3-fluorophenyl)amino]-2-oxoethyl}thio)-4H-1,2,4-triazol-3-yl]ethyl}-2-thiophenecarboxamide
CID 2231671
N-[(5-{[2-(4-chloroanilino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-2-thiophenecarboxamide
CID 986500
N-({5-[(2-anilino-2-oxoethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)-2-thiophenecarboxamide
CID 986499
Ethyl 2-[[4-benzyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2159393
N-cyclohexyl-2-{[4-phenyl-5-(2-thienylmethyl)-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 1007761
N-[2-(4-methyl-5-{[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]thio}-4H-1,2,4-triazol-3-yl)ethyl]-2-thiophenecarboxamide
CID 2960374
N-((5-((2-(hydroxyamino)-2-oxoethyl)thio)-4-(p-tolyl)-4H-1,2,4-triazol-3-yl)methyl)thiophene-2-carboxamide
CID 16194802
N-[[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
CID 986502

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-phenyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[4-phenyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 2159395) is ethyl 2-[[4-phenyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[4-phenyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[4-phenyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(CNC(=O)c2cccs2)n1-c1ccccc1.
What is the InChIKey of ethyl 2-[[4-phenyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is URMBCRQSBJSVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S2/c1-2-25-16(23)12-27-18-21-20-15(22(18)13-7-4-3-5-8-13)11-19-17(24)14-9-6-10-26-14/h3-10H,2,11-12H2,1H3,(H,19,24).
What are the key properties of ethyl 2-[[4-phenyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[4-phenyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 402.50 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-phenyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 2159395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).