ethyl 6-ethyl-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C19H21N5O3S — CID 3148785

IUPACethyl 6-ethyl-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2nc3ncccn3n2)sc2c1CCC(CC)C2
InChIInChI=1S/C19H21N5O3S/c1-3-11-6-7-12-13(10-11)28-17(14(12)18(26)27-4-2)22-16(25)15-21-19-20-8-5-9-24(19)23-15/h5,8-9,11H,3-4,6-7,10H2,1-2H3,(H,22,25)
InChIKeyOKHUGMUIFLYRDM-UHFFFAOYSA-N
MW399.48 g/mol
LogP3.13
Rot. Bonds5

About ethyl 6-ethyl-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 6-ethyl-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3148785) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is ethyl 6-ethyl-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-ethyl-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID3148785
Molecular FormulaC19H21N5O3S
Molecular Weight399.48 g/mol
Exact Mass399.14
IUPAC Nameethyl 6-ethyl-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2nc3ncccn3n2)sc2c1CCC(CC)C2
InChIInChI=1S/C19H21N5O3S/c1-3-11-6-7-12-13(10-11)28-17(14(12)18(26)27-4-2)22-16(25)15-21-19-20-8-5-9-24(19)23-15/h5,8-9,11H,3-4,6-7,10H2,1-2H3,(H,22,25)
InChIKeyOKHUGMUIFLYRDM-UHFFFAOYSA-N
XLogP3.13
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 6-ethyl-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

Ethyl 4-(4-methylphenyl)-2-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl}propanamido)thiophene-3-carboxylate
CID 1281408
ethyl 6-methyl-2-[[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3646879
2-Ethyl 4-propan-2-yl 3-methyl-5-[([1,2,4]triazolo[1,5-a]pyrimidin-2-ylcarbonyl)amino]thiophene-2,4-dicarboxylate
CID 2056740
2-Ethyl 4-methyl 3-methyl-5-[([1,2,4]triazolo[1,5-a]pyrimidin-2-ylcarbonyl)amino]thiophene-2,4-dicarboxylate
CID 3148779
Propyl 5-carbamoyl-2-(8-hydro-1,2,4-triazolo[1,5-a]pyrimidin-2-ylcarbonylamino)-4-methylthiophene-3-carboxylate
CID 3148782
Isopropyl 2-({[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3122968
Ethyl 6-methyl-2-({[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3122971
2-Ethyl 4-propyl 3-methyl-5-[([1,2,4]triazolo[1,5-a]pyrimidin-2-ylcarbonyl)amino]thiophene-2,4-dicarboxylate
CID 3148778
Methyl 5-(diethylcarbamoyl)-4-methyl-2-{[1,2,4]triazolo[1,5-A]pyrimidine-2-amido}thiophene-3-carboxylate
CID 15991397
Ethyl 2-(2-([1,2,4]triazolo[4,3-a]pyridin-3-ylthio)acetamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
CID 1536919
Isopropyl 2-({[7-(difluoromethyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1093887
Ethyl 2-({[7-(difluoromethyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1093928

Frequently Asked Questions

What is the IUPAC name of ethyl 6-ethyl-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 6-ethyl-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3148785) is ethyl 6-ethyl-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 6-ethyl-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 6-ethyl-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2nc3ncccn3n2)sc2c1CCC(CC)C2.
What is the InChIKey of ethyl 6-ethyl-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is OKHUGMUIFLYRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-3-11-6-7-12-13(10-11)28-17(14(12)18(26)27-4-2)22-16(25)15-21-19-20-8-5-9-24(19)23-15/h5,8-9,11H,3-4,6-7,10H2,1-2H3,(H,22,25).
What are the key properties of ethyl 6-ethyl-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 6-ethyl-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 399.48 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-ethyl-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3148785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).