[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate

C20H23N3O5S — CID 3669938

IUPAC[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2cnc(C)cn2)sc2c1CCC(C)C2
InChIInChI=1S/C20H23N3O5S/c1-4-27-20(26)17-13-6-5-11(2)7-15(13)29-18(17)23-16(24)10-28-19(25)14-9-21-12(3)8-22-14/h8-9,11H,4-7,10H2,1-3H3,(H,23,24)
InChIKeySJVHUKRFCOJCRW-UHFFFAOYSA-N
MW417.49 g/mol
LogP2.94
Rot. Bonds6

About [2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate

[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate (PubChem CID 3669938) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is [2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
PubChem CID3669938
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Name[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2cnc(C)cn2)sc2c1CCC(C)C2
InChIInChI=1S/C20H23N3O5S/c1-4-27-20(26)17-13-6-5-11(2)7-15(13)29-18(17)23-16(24)10-28-19(25)14-9-21-12(3)8-22-14/h8-9,11H,4-7,10H2,1-3H3,(H,23,24)
InChIKeySJVHUKRFCOJCRW-UHFFFAOYSA-N
XLogP2.94
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate with MolForge

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Related Compounds

[2-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 7950003
ethyl (6S)-6-methyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 718408
ethyl (6R)-2-[[2-(3,4-dimethoxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1191293
[2-[[(6R)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2435282
ethyl (6R)-2-[[2-(2-bromophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1183115
[2-[[(6R)-6-methyl-3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] pyrazine-2-carboxylate
CID 7985602
ethyl 2-[[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4053531
ethyl (6S)-6-methyl-2-[[2-[2-(2,2,2-trifluoroethoxy)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40818948
ethyl (6S)-2-[[2-(4-fluorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1282904
[2-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2689464
ethyl (6R)-2-[[2-(2-methoxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1191295
ethyl 2-[[2-(2-methoxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5170880

Frequently Asked Questions

What is the IUPAC name of [2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The IUPAC name of [2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate (CID 3669938) is [2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate.
What is the SMILES notation for [2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The canonical SMILES for [2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)c2cnc(C)cn2)sc2c1CCC(C)C2.
What is the InChIKey of [2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The InChIKey is SJVHUKRFCOJCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-4-27-20(26)17-13-6-5-11(2)7-15(13)29-18(17)23-16(24)10-28-19(25)14-9-21-12(3)8-22-14/h8-9,11H,4-7,10H2,1-3H3,(H,23,24).
What are the key properties of [2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate has a molecular weight of 417.49 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 3669938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).