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

C23H25N3O5S2 — CID 42087998

IUPACethyl 2-[[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc(Cc3ccc(OC)cc3)o2)sc2c1CCCC2
InChIInChI=1S/C23H25N3O5S2/c1-3-30-22(28)20-16-6-4-5-7-17(16)33-21(20)24-18(27)13-32-23-26-25-19(31-23)12-14-8-10-15(29-2)11-9-14/h8-11H,3-7,12-13H2,1-2H3,(H,24,27)
InChIKeyUOCMXPSPCFXYIA-UHFFFAOYSA-N
MW487.60 g/mol
LogP4.52
Rot. Bonds9

About 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

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 (PubChem CID 42087998) has the molecular formula C23H25N3O5S2 and a molecular weight of 487.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 2-[[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID42087998
Molecular FormulaC23H25N3O5S2
Molecular Weight487.60 g/mol
Exact Mass487.12
IUPAC Nameethyl 2-[[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc(Cc3ccc(OC)cc3)o2)sc2c1CCCC2
InChIInChI=1S/C23H25N3O5S2/c1-3-30-22(28)20-16-6-4-5-7-17(16)33-21(20)24-18(27)13-32-23-26-25-19(31-23)12-14-8-10-15(29-2)11-9-14/h8-11H,3-7,12-13H2,1-2H3,(H,24,27)
InChIKeyUOCMXPSPCFXYIA-UHFFFAOYSA-N
XLogP4.52
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-[[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-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17302864
ethyl 2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126120035
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
diethyl 5-[[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2970180
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-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19730786
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
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
ethyl 2-[[2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1034114
ethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4159557

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1c(NC(=O)CSc2nnc(Cc3ccc(OC)cc3)o2)sc2c1CCCC2.
What is the InChIKey of 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?
The InChIKey is UOCMXPSPCFXYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S2/c1-3-30-22(28)20-16-6-4-5-7-17(16)33-21(20)24-18(27)13-32-23-26-25-19(31-23)12-14-8-10-15(29-2)11-9-14/h8-11H,3-7,12-13H2,1-2H3,(H,24,27).
What are the key properties of 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?
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 has a molecular weight of 487.60 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42087998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).