methyl 3-chloro-6-[(2,5-dimethylpyrazole-3-carbonyl)amino]-1-benzothiophene-2-carboxylate

C16H14ClN3O3S — CID 19481412

IUPACmethyl 3-chloro-6-[(2,5-dimethylpyrazole-3-carbonyl)amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cc(NC(=O)c3cc(C)nn3C)ccc2c1Cl
InChIInChI=1S/C16H14ClN3O3S/c1-8-6-11(20(2)19-8)15(21)18-9-4-5-10-12(7-9)24-14(13(10)17)16(22)23-3/h4-7H,1-3H3,(H,18,21)
InChIKeyZWROWXINZPRDGN-UHFFFAOYSA-N
MW363.83 g/mol
LogP3.64
Rot. Bonds3

About methyl 3-chloro-6-[(2,5-dimethylpyrazole-3-carbonyl)amino]-1-benzothiophene-2-carboxylate

methyl 3-chloro-6-[(2,5-dimethylpyrazole-3-carbonyl)amino]-1-benzothiophene-2-carboxylate (PubChem CID 19481412) has the molecular formula C16H14ClN3O3S and a molecular weight of 363.83 g/mol. Its IUPAC name is methyl 3-chloro-6-[(2,5-dimethylpyrazole-3-carbonyl)amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-6-[(2,5-dimethylpyrazole-3-carbonyl)amino]-1-benzothiophene-2-carboxylate
PubChem CID19481412
Molecular FormulaC16H14ClN3O3S
Molecular Weight363.83 g/mol
Exact Mass363.04
IUPAC Namemethyl 3-chloro-6-[(2,5-dimethylpyrazole-3-carbonyl)amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cc(NC(=O)c3cc(C)nn3C)ccc2c1Cl
InChIInChI=1S/C16H14ClN3O3S/c1-8-6-11(20(2)19-8)15(21)18-9-4-5-10-12(7-9)24-14(13(10)17)16(22)23-3/h4-7H,1-3H3,(H,18,21)
InChIKeyZWROWXINZPRDGN-UHFFFAOYSA-N
XLogP3.64
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.83
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-chloro-6-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-1-benzothiophene-2-carboxylate
CID 19477078
methyl 3-chloro-6-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 19506935
methyl 3-chloro-6-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]-1-benzothiophene-2-carboxylate
CID 19525326
methyl 3-chloro-6-[[2-(4-chloro-3-methylpyrazol-1-yl)acetyl]amino]-1-benzothiophene-2-carboxylate
CID 19521134
methyl 3-chloro-6-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 19451638
methyl 3-chloro-6-(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)-1-benzothiophene-2-carboxylate
CID 19440279
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-[[1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 19272954
methyl 3-chloro-6-[(2-cyanoacetyl)amino]-1-benzothiophene-2-carboxylate
CID 168522191
methyl 3-chloro-6-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 19508309
methyl 3-chloro-6-[(3,4-dimethoxyphenyl)carbamothioylamino]-1-benzothiophene-2-carboxylate
CID 19677412
methyl 3-chloro-6-[(2-ethoxybenzoyl)amino]-1-benzothiophene-2-carboxylate
CID 4867278

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-6-[(2,5-dimethylpyrazole-3-carbonyl)amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-chloro-6-[(2,5-dimethylpyrazole-3-carbonyl)amino]-1-benzothiophene-2-carboxylate (CID 19481412) is methyl 3-chloro-6-[(2,5-dimethylpyrazole-3-carbonyl)amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-chloro-6-[(2,5-dimethylpyrazole-3-carbonyl)amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-chloro-6-[(2,5-dimethylpyrazole-3-carbonyl)amino]-1-benzothiophene-2-carboxylate is COC(=O)c1sc2cc(NC(=O)c3cc(C)nn3C)ccc2c1Cl.
What is the InChIKey of methyl 3-chloro-6-[(2,5-dimethylpyrazole-3-carbonyl)amino]-1-benzothiophene-2-carboxylate?
The InChIKey is ZWROWXINZPRDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O3S/c1-8-6-11(20(2)19-8)15(21)18-9-4-5-10-12(7-9)24-14(13(10)17)16(22)23-3/h4-7H,1-3H3,(H,18,21).
What are the key properties of methyl 3-chloro-6-[(2,5-dimethylpyrazole-3-carbonyl)amino]-1-benzothiophene-2-carboxylate?
methyl 3-chloro-6-[(2,5-dimethylpyrazole-3-carbonyl)amino]-1-benzothiophene-2-carboxylate has a molecular weight of 363.83 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-6-[(2,5-dimethylpyrazole-3-carbonyl)amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 19481412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).