ethyl (6S)-6-methyl-2-(pyrazine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C17H19N3O3S — CID 728119

IUPACethyl (6S)-6-methyl-2-(pyrazine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cnccn2)sc2c1CC[C@H](C)C2
InChIInChI=1S/C17H19N3O3S/c1-3-23-17(22)14-11-5-4-10(2)8-13(11)24-16(14)20-15(21)12-9-18-6-7-19-12/h6-7,9-10H,3-5,8H2,1-2H3,(H,20,21)/t10-/m0/s1
InChIKeyYZKBQXSQFGPHKK-JTQLQIEISA-N
MW345.42 g/mol
LogP3.09
Rot. Bonds4

About ethyl (6S)-6-methyl-2-(pyrazine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl (6S)-6-methyl-2-(pyrazine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 728119) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is ethyl (6S)-6-methyl-2-(pyrazine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-6-methyl-2-(pyrazine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID728119
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Nameethyl (6S)-6-methyl-2-(pyrazine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cnccn2)sc2c1CC[C@H](C)C2
InChIInChI=1S/C17H19N3O3S/c1-3-23-17(22)14-11-5-4-10(2)8-13(11)24-16(14)20-15(21)12-9-18-6-7-19-12/h6-7,9-10H,3-5,8H2,1-2H3,(H,20,21)/t10-/m0/s1
InChIKeyYZKBQXSQFGPHKK-JTQLQIEISA-N
XLogP3.09
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (6S)-6-methyl-2-(pyrazine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

[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 (6R)-6-methyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1219271
ethyl 2-[(2,6-dichlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3336549
N-[(6S)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrazine-2-carboxamide
CID 40579606
ethyl (6S)-6-methyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 718408
ethyl (6R)-2-[(5-bromofuran-2-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1283082
ethyl (6R)-6-methyl-2-[(2,2,2-trichloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2163947
[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 3669938
ethyl 2-[(2,6-dimethoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2787372
ethyl (6R)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 9123342
ethyl 2-(3-chloropropanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5181425

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-6-methyl-2-(pyrazine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl (6S)-6-methyl-2-(pyrazine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 728119) is ethyl (6S)-6-methyl-2-(pyrazine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl (6S)-6-methyl-2-(pyrazine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl (6S)-6-methyl-2-(pyrazine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cnccn2)sc2c1CC[C@H](C)C2.
What is the InChIKey of ethyl (6S)-6-methyl-2-(pyrazine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is YZKBQXSQFGPHKK-JTQLQIEISA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-3-23-17(22)14-11-5-4-10(2)8-13(11)24-16(14)20-15(21)12-9-18-6-7-19-12/h6-7,9-10H,3-5,8H2,1-2H3,(H,20,21)/t10-/m0/s1.
What are the key properties of ethyl (6S)-6-methyl-2-(pyrazine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl (6S)-6-methyl-2-(pyrazine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 345.42 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-6-methyl-2-(pyrazine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 728119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).