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

C19H19N3O4S3 — CID 5085908

IUPACmethyl 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
SMILESCOC(=O)c1c(NC(=O)CSc2nnc(-c3cccs3)o2)sc2c1CCC(C)C2
InChIInChI=1S/C19H19N3O4S3/c1-10-5-6-11-13(8-10)29-17(15(11)18(24)25-2)20-14(23)9-28-19-22-21-16(26-19)12-4-3-7-27-12/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,20,23)
InChIKeyLGTGOFDKJHAUAO-UHFFFAOYSA-N
MW449.58 g/mol
LogP4.50
Rot. Bonds6

About 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

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 (PubChem CID 5085908) has the molecular formula C19H19N3O4S3 and a molecular weight of 449.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID5085908
Molecular FormulaC19H19N3O4S3
Molecular Weight449.58 g/mol
Exact Mass449.05
IUPAC Namemethyl 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
SMILESCOC(=O)c1c(NC(=O)CSc2nnc(-c3cccs3)o2)sc2c1CCC(C)C2
InChIInChI=1S/C19H19N3O4S3/c1-10-5-6-11-13(8-10)29-17(15(11)18(24)25-2)20-14(23)9-28-19-22-21-16(26-19)12-4-3-7-27-12/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,20,23)
InChIKeyLGTGOFDKJHAUAO-UHFFFAOYSA-N
XLogP4.50
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
methyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18285730
ethyl 6-methyl-2-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfonyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3661683
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
methyl 4-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 2552749
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-[[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
[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
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 (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-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 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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1c(NC(=O)CSc2nnc(-c3cccs3)o2)sc2c1CCC(C)C2.
What is the InChIKey of 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?
The InChIKey is LGTGOFDKJHAUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S3/c1-10-5-6-11-13(8-10)29-17(15(11)18(24)25-2)20-14(23)9-28-19-22-21-16(26-19)12-4-3-7-27-12/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,20,23).
What are the key properties of 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?
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 has a molecular weight of 449.58 g/mol, XLogP of 4.50, 6 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-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 5085908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).