methyl 3-chloro-6-(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)-1-benzothiophene-2-carboxylate

C17H11ClN4O3S — CID 19440279

IUPACmethyl 3-chloro-6-(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cc(NC(=O)c3cc4ncccn4n3)ccc2c1Cl
InChIInChI=1S/C17H11ClN4O3S/c1-25-17(24)15-14(18)10-4-3-9(7-12(10)26-15)20-16(23)11-8-13-19-5-2-6-22(13)21-11/h2-8H,1H3,(H,20,23)
InChIKeyIDBBDNPGGPWSIH-UHFFFAOYSA-N
MW386.82 g/mol
LogP3.64
Rot. Bonds3

About methyl 3-chloro-6-(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)-1-benzothiophene-2-carboxylate

methyl 3-chloro-6-(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)-1-benzothiophene-2-carboxylate (PubChem CID 19440279) has the molecular formula C17H11ClN4O3S and a molecular weight of 386.82 g/mol. Its IUPAC name is methyl 3-chloro-6-(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-6-(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)-1-benzothiophene-2-carboxylate
PubChem CID19440279
Molecular FormulaC17H11ClN4O3S
Molecular Weight386.82 g/mol
Exact Mass386.02
IUPAC Namemethyl 3-chloro-6-(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cc(NC(=O)c3cc4ncccn4n3)ccc2c1Cl
InChIInChI=1S/C17H11ClN4O3S/c1-25-17(24)15-14(18)10-4-3-9(7-12(10)26-15)20-16(23)11-8-13-19-5-2-6-22(13)21-11/h2-8H,1H3,(H,20,23)
InChIKeyIDBBDNPGGPWSIH-UHFFFAOYSA-N
XLogP3.64
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.82
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-chloro-6-[(2,5-dimethylpyrazole-3-carbonyl)amino]-1-benzothiophene-2-carboxylate
CID 19481412
methyl 3-chloro-6-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-1-benzothiophene-2-carboxylate
CID 19477078
N-[4-[(1-methylpyrazole-3-carbonyl)amino]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19440296
methyl 3-chloro-6-[[5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 19455953
methyl 3-chloro-6-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 19506935
methyl 3-chloro-6-[[1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 19272954
N-(2,3-dihydro-1H-inden-5-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 4775057
methyl 3-chloro-6-[[4-[(4-chloropyrazol-1-yl)methyl]benzoyl]amino]-1-benzothiophene-2-carboxylate
CID 17021846
methyl 3-chloro-6-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]-1-benzothiophene-2-carboxylate
CID 19525326
methyl 3-chloro-6-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 19508309
methyl 3-chloro-6-[[2-(4-chloro-3-methylpyrazol-1-yl)acetyl]amino]-1-benzothiophene-2-carboxylate
CID 19521134
methyl 3-chloro-6-[(2-cyanoacetyl)amino]-1-benzothiophene-2-carboxylate
CID 168522191

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-6-(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-chloro-6-(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)-1-benzothiophene-2-carboxylate (CID 19440279) is methyl 3-chloro-6-(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-chloro-6-(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-chloro-6-(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)-1-benzothiophene-2-carboxylate is COC(=O)c1sc2cc(NC(=O)c3cc4ncccn4n3)ccc2c1Cl.
What is the InChIKey of methyl 3-chloro-6-(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)-1-benzothiophene-2-carboxylate?
The InChIKey is IDBBDNPGGPWSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN4O3S/c1-25-17(24)15-14(18)10-4-3-9(7-12(10)26-15)20-16(23)11-8-13-19-5-2-6-22(13)21-11/h2-8H,1H3,(H,20,23).
What are the key properties of methyl 3-chloro-6-(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)-1-benzothiophene-2-carboxylate?
methyl 3-chloro-6-(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)-1-benzothiophene-2-carboxylate has a molecular weight of 386.82 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-6-(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 19440279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).