ethyl 2-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C20H22N4O3S — CID 2243169

IUPACethyl 2-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc3nc(C)cc(C)n3n2)sc2c1CCCC2
InChIInChI=1S/C20H22N4O3S/c1-4-27-20(26)17-13-7-5-6-8-15(13)28-19(17)22-18(25)14-10-16-21-11(2)9-12(3)24(16)23-14/h9-10H,4-8H2,1-3H3,(H,22,25)
InChIKeyVEWQQPSKCSKVMT-UHFFFAOYSA-N
MW398.49 g/mol
LogP3.72
Rot. Bonds4

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

ethyl 2-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2243169) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is ethyl 2-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2243169
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Nameethyl 2-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc3nc(C)cc(C)n3n2)sc2c1CCCC2
InChIInChI=1S/C20H22N4O3S/c1-4-27-20(26)17-13-7-5-6-8-15(13)28-19(17)22-18(25)14-10-16-21-11(2)9-12(3)24(16)23-14/h9-10H,4-8H2,1-3H3,(H,22,25)
InChIKeyVEWQQPSKCSKVMT-UHFFFAOYSA-N
XLogP3.72
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 2-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19440605
propyl 2-[[5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19455789
propyl 2-[[5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19447587
propyl 2-[[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19453894
ethyl 2-[[3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-2,4,6-trimethylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4307959
ethyl 2-[(4-chloro-1-ethylpyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19477192
ethyl 2-(1,3-thiazole-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 84561013
ethyl 2-(methylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3076846
ethyl 2-[[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19676838
ethyl 2-[(2,5-dichlorothiophene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4580647
butan-2-yl 2-[[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19455515
ethyl 2-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19523606

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2243169) is ethyl 2-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cc3nc(C)cc(C)n3n2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is VEWQQPSKCSKVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-4-27-20(26)17-13-7-5-6-8-15(13)28-19(17)22-18(25)14-10-16-21-11(2)9-12(3)24(16)23-14/h9-10H,4-8H2,1-3H3,(H,22,25).
What are the key properties of ethyl 2-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 398.49 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2243169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).