ethyl 2-[[2-[[5-[(2-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C22H23FN4O4S2 — CID 126390554

IUPACethyl 2-[[2-[[5-[(2-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2n[nH]c(COc3ccccc3F)n2)sc2c1CCCC2
InChIInChI=1S/C22H23FN4O4S2/c1-2-30-21(29)19-13-7-3-6-10-16(13)33-20(19)25-18(28)12-32-22-24-17(26-27-22)11-31-15-9-5-4-8-14(15)23/h4-5,8-9H,2-3,6-7,10-12H2,1H3,(H,25,28)(H,24,26,27)
InChIKeyPNRFVWUUEQHXMM-UHFFFAOYSA-N
MW490.58 g/mol
LogP4.37
Rot. Bonds9

About ethyl 2-[[2-[[5-[(2-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-[[5-[(2-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 126390554) has the molecular formula C22H23FN4O4S2 and a molecular weight of 490.58 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-[(2-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[[5-[(2-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID126390554
Molecular FormulaC22H23FN4O4S2
Molecular Weight490.58 g/mol
Exact Mass490.11
IUPAC Nameethyl 2-[[2-[[5-[(2-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2n[nH]c(COc3ccccc3F)n2)sc2c1CCCC2
InChIInChI=1S/C22H23FN4O4S2/c1-2-30-21(29)19-13-7-3-6-10-16(13)33-20(19)25-18(28)12-32-22-24-17(26-27-22)11-31-15-9-5-4-8-14(15)23/h4-5,8-9H,2-3,6-7,10-12H2,1H3,(H,25,28)(H,24,26,27)
InChIKeyPNRFVWUUEQHXMM-UHFFFAOYSA-N
XLogP4.37
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-[[5-[(2-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55497078
2-[[2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126390582
ethyl 2-[[2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3150992
ethyl 2-[[2-[(2-methyl-1H-indol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2153532
ethyl 2-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 6469712
2-[[2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18291297
ethyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1117418
2-[[5-[(2-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 126391054
ethyl 2-[[2-(4-fluoroanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2111528
ethyl 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2194493
diethyl 3-methyl-5-[[2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 126390095
ethyl 2-[[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19729598

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[5-[(2-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[[5-[(2-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 126390554) is ethyl 2-[[2-[[5-[(2-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[[5-[(2-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[[5-[(2-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2n[nH]c(COc3ccccc3F)n2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[2-[[5-[(2-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is PNRFVWUUEQHXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O4S2/c1-2-30-21(29)19-13-7-3-6-10-16(13)33-20(19)25-18(28)12-32-22-24-17(26-27-22)11-31-15-9-5-4-8-14(15)23/h4-5,8-9H,2-3,6-7,10-12H2,1H3,(H,25,28)(H,24,26,27).
What are the key properties of ethyl 2-[[2-[[5-[(2-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-[[5-[(2-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 490.58 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[5-[(2-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 126390554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).