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

C21H21N3O4S3 — CID 6025088

IUPACmethyl 6-methyl-2-[[2-[[5-[(E)-2-thiophen-2-ylethenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2nnc(/C=C/c3cccs3)o2)sc2c1CCC(C)C2
InChIInChI=1S/C21H21N3O4S3/c1-12-5-7-14-15(10-12)31-19(18(14)20(26)27-2)22-16(25)11-30-21-24-23-17(28-21)8-6-13-4-3-9-29-13/h3-4,6,8-9,12H,5,7,10-11H2,1-2H3,(H,22,25)/b8-6+
InChIKeyPOXKHTNFJOHKID-SOFGYWHQSA-N
MW475.62 g/mol
LogP5.01
Rot. Bonds7

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

methyl 6-methyl-2-[[2-[[5-[(E)-2-thiophen-2-ylethenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 6025088) has the molecular formula C21H21N3O4S3 and a molecular weight of 475.62 g/mol. Its IUPAC name is methyl 6-methyl-2-[[2-[[5-[(E)-2-thiophen-2-ylethenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-2-[[2-[[5-[(E)-2-thiophen-2-ylethenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID6025088
Molecular FormulaC21H21N3O4S3
Molecular Weight475.62 g/mol
Exact Mass475.07
IUPAC Namemethyl 6-methyl-2-[[2-[[5-[(E)-2-thiophen-2-ylethenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2nnc(/C=C/c3cccs3)o2)sc2c1CCC(C)C2
InChIInChI=1S/C21H21N3O4S3/c1-12-5-7-14-15(10-12)31-19(18(14)20(26)27-2)22-16(25)11-30-21-24-23-17(28-21)8-6-13-4-3-9-29-13/h3-4,6,8-9,12H,5,7,10-11H2,1-2H3,(H,22,25)/b8-6+
InChIKeyPOXKHTNFJOHKID-SOFGYWHQSA-N
XLogP5.01
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.62
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

methyl 2-[[2-[[5-(2-thiophen-2-ylethenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5061419
methyl 6-methyl-2-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5085908
methyl 6-methyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2998370
methyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18285730
[2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium
CID 8964819
[2-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8649170
methyl (6S)-6-methyl-2-[[2-[methyl(thiophen-2-ylmethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8964826
methyl 2-[[2-[[5-(4,5-dimethylthiophen-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19720867
ethyl 6-methyl-2-[[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19725549
methyl 2-[[2-[(5-ethyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17283967
methyl 6-methyl-2-[[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 136686127
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 41152645

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-2-[[2-[[5-[(E)-2-thiophen-2-ylethenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 6-methyl-2-[[2-[[5-[(E)-2-thiophen-2-ylethenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 6025088) is methyl 6-methyl-2-[[2-[[5-[(E)-2-thiophen-2-ylethenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 6-methyl-2-[[2-[[5-[(E)-2-thiophen-2-ylethenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 6-methyl-2-[[2-[[5-[(E)-2-thiophen-2-ylethenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)CSc2nnc(/C=C/c3cccs3)o2)sc2c1CCC(C)C2.
What is the InChIKey of methyl 6-methyl-2-[[2-[[5-[(E)-2-thiophen-2-ylethenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is POXKHTNFJOHKID-SOFGYWHQSA-N. The full InChI is InChI=1S/C21H21N3O4S3/c1-12-5-7-14-15(10-12)31-19(18(14)20(26)27-2)22-16(25)11-30-21-24-23-17(28-21)8-6-13-4-3-9-29-13/h3-4,6,8-9,12H,5,7,10-11H2,1-2H3,(H,22,25)/b8-6+.
What are the key properties of methyl 6-methyl-2-[[2-[[5-[(E)-2-thiophen-2-ylethenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 6-methyl-2-[[2-[[5-[(E)-2-thiophen-2-ylethenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 475.62 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-2-[[2-[[5-[(E)-2-thiophen-2-ylethenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 6025088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).