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

C19H21N5O3S — CID 993237

IUPAC[(2R)-butan-2-yl] 2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC[C@@H](C)OC(=O)c1c(NC(=O)c2nc3ncccn3n2)sc2c1CCCC2
InChIInChI=1S/C19H21N5O3S/c1-3-11(2)27-18(26)14-12-7-4-5-8-13(12)28-17(14)22-16(25)15-21-19-20-9-6-10-24(19)23-15/h6,9-11H,3-5,7-8H2,1-2H3,(H,22,25)/t11-/m1/s1
InChIKeyWJTGQIBXOKYUCI-LLVKDONJSA-N
MW399.48 g/mol
LogP3.27
Rot. Bonds5

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

[(2R)-butan-2-yl] 2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 993237) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is [(2R)-butan-2-yl] 2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Name[(2R)-butan-2-yl] 2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID993237
Molecular FormulaC19H21N5O3S
Molecular Weight399.48 g/mol
Exact Mass399.14
IUPAC Name[(2R)-butan-2-yl] 2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC[C@@H](C)OC(=O)c1c(NC(=O)c2nc3ncccn3n2)sc2c1CCCC2
InChIInChI=1S/C19H21N5O3S/c1-3-11(2)27-18(26)14-12-7-4-5-8-13(12)28-17(14)22-16(25)15-21-19-20-9-6-10-24(19)23-15/h6,9-11H,3-5,7-8H2,1-2H3,(H,22,25)/t11-/m1/s1
InChIKeyWJTGQIBXOKYUCI-LLVKDONJSA-N
XLogP3.27
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 ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 1169238
butan-2-yl 2-[(1,5-dimethylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19279632
butan-2-yl 2-[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19463084
butan-2-yl 2-[(1-methylpyrazole-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19474552
butan-2-yl 2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19473971
butan-2-yl 2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19263907
butan-2-yl 2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19477514
butan-2-yl 2-[[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19265162
butan-2-yl 2-[(4-iodo-1-methylpyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19476107
butan-2-yl 2-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19271399
2-[4-[(3-butan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19500569
butan-2-yl 2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19530816

Frequently Asked Questions

What is the IUPAC name of [(2R)-butan-2-yl] 2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of [(2R)-butan-2-yl] 2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 993237) is [(2R)-butan-2-yl] 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 [(2R)-butan-2-yl] 2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for [(2R)-butan-2-yl] 2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC[C@@H](C)OC(=O)c1c(NC(=O)c2nc3ncccn3n2)sc2c1CCCC2.
What is the InChIKey of [(2R)-butan-2-yl] 2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is WJTGQIBXOKYUCI-LLVKDONJSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-3-11(2)27-18(26)14-12-7-4-5-8-13(12)28-17(14)22-16(25)15-21-19-20-9-6-10-24(19)23-15/h6,9-11H,3-5,7-8H2,1-2H3,(H,22,25)/t11-/m1/s1.
What are the key properties of [(2R)-butan-2-yl] 2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
[(2R)-butan-2-yl] 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 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-butan-2-yl] 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 993237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).