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

C19H20N4O5S2 — CID 3992888

IUPACethyl 2-[[2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc(-c3cc(C)on3)o2)sc2c1CCCC2
InChIInChI=1S/C19H20N4O5S2/c1-3-26-18(25)15-11-6-4-5-7-13(11)30-17(15)20-14(24)9-29-19-22-21-16(27-19)12-8-10(2)28-23-12/h8H,3-7,9H2,1-2H3,(H,20,24)
InChIKeyUZASATZCZDVSDX-UHFFFAOYSA-N
MW448.53 g/mol
LogP3.88
Rot. Bonds7

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

ethyl 2-[[2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3992888) has the molecular formula C19H20N4O5S2 and a molecular weight of 448.53 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID3992888
Molecular FormulaC19H20N4O5S2
Molecular Weight448.53 g/mol
Exact Mass448.09
IUPAC Nameethyl 2-[[2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc(-c3cc(C)on3)o2)sc2c1CCCC2
InChIInChI=1S/C19H20N4O5S2/c1-3-26-18(25)15-11-6-4-5-7-13(11)30-17(15)20-14(24)9-29-19-22-21-16(27-19)12-8-10(2)28-23-12/h8H,3-7,9H2,1-2H3,(H,20,24)
InChIKeyUZASATZCZDVSDX-UHFFFAOYSA-N
XLogP3.88
TPSA120.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Related Compounds

ethyl 2-[[2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4607771
ethyl 2-[[2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2223212
ethyl 2-[[2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2694729
ethyl 2-[[2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 5104870
ethyl 2-[[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 42087998
ethyl 2-[[2-[[5-[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5160972
methyl 2-[[2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4683364
ethyl 2-[[2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4092067
ethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4159557
N-(5-methyl-1,2-oxazol-3-yl)-2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 6456775
ethyl 2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2111085
2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 18097490

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3992888) is ethyl 2-[[2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nnc(-c3cc(C)on3)o2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is UZASATZCZDVSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O5S2/c1-3-26-18(25)15-11-6-4-5-7-13(11)30-17(15)20-14(24)9-29-19-22-21-16(27-19)12-8-10(2)28-23-12/h8H,3-7,9H2,1-2H3,(H,20,24).
What are the key properties of ethyl 2-[[2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 448.53 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3992888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).