methyl (6S)-6-methyl-2-[[2-(2-thiophen-3-ylacetyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C19H21NO5S2 — CID 7968673

IUPACmethyl (6S)-6-methyl-2-[[2-(2-thiophen-3-ylacetyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)Cc2ccsc2)sc2c1CC[C@H](C)C2
InChIInChI=1S/C19H21NO5S2/c1-11-3-4-13-14(7-11)27-18(17(13)19(23)24-2)20-15(21)9-25-16(22)8-12-5-6-26-10-12/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,20,21)/t11-/m0/s1
InChIKeyALJSSNVBINAUAU-NSHDSACASA-N
MW407.51 g/mol
LogP3.45
Rot. Bonds6

About methyl (6S)-6-methyl-2-[[2-(2-thiophen-3-ylacetyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl (6S)-6-methyl-2-[[2-(2-thiophen-3-ylacetyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 7968673) has the molecular formula C19H21NO5S2 and a molecular weight of 407.51 g/mol. Its IUPAC name is methyl (6S)-6-methyl-2-[[2-(2-thiophen-3-ylacetyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-6-methyl-2-[[2-(2-thiophen-3-ylacetyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID7968673
Molecular FormulaC19H21NO5S2
Molecular Weight407.51 g/mol
Exact Mass407.09
IUPAC Namemethyl (6S)-6-methyl-2-[[2-(2-thiophen-3-ylacetyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)Cc2ccsc2)sc2c1CC[C@H](C)C2
InChIInChI=1S/C19H21NO5S2/c1-11-3-4-13-14(7-11)27-18(17(13)19(23)24-2)20-15(21)9-25-16(22)8-12-5-6-26-10-12/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,20,21)/t11-/m0/s1
InChIKeyALJSSNVBINAUAU-NSHDSACASA-N
XLogP3.45
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (6S)-6-methyl-2-[[2-(2-thiophen-3-ylacetyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (6S)-2-[[2-(2-ethoxyacetyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8709416
methyl (6R)-2-[[2-(4-methoxyphenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7923051
methyl (6R)-2-[[2-(4-methoxyphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1051235
methyl (6R)-2-[[2-(4-cyanobenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8018442
methyl (6S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1051230
methyl 6-methyl-2-[[2-(3-phenylprop-2-enoyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4219794
methyl (6R)-2-[[2-(4-acetamidophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7642487
[2-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-hydroxybenzoate
CID 7776997
[2-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate
CID 16540444
methyl (6R)-2-[[2-(2-fluorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1012030
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 2470919
[2-[[(6S)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385745

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-6-methyl-2-[[2-(2-thiophen-3-ylacetyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl (6S)-6-methyl-2-[[2-(2-thiophen-3-ylacetyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 7968673) is methyl (6S)-6-methyl-2-[[2-(2-thiophen-3-ylacetyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl (6S)-6-methyl-2-[[2-(2-thiophen-3-ylacetyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl (6S)-6-methyl-2-[[2-(2-thiophen-3-ylacetyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)COC(=O)Cc2ccsc2)sc2c1CC[C@H](C)C2.
What is the InChIKey of methyl (6S)-6-methyl-2-[[2-(2-thiophen-3-ylacetyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is ALJSSNVBINAUAU-NSHDSACASA-N. The full InChI is InChI=1S/C19H21NO5S2/c1-11-3-4-13-14(7-11)27-18(17(13)19(23)24-2)20-15(21)9-25-16(22)8-12-5-6-26-10-12/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,20,21)/t11-/m0/s1.
What are the key properties of methyl (6S)-6-methyl-2-[[2-(2-thiophen-3-ylacetyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl (6S)-6-methyl-2-[[2-(2-thiophen-3-ylacetyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 407.51 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-6-methyl-2-[[2-(2-thiophen-3-ylacetyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 7968673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).