methyl 3-chloro-6-[[4-[(4-chloropyrazol-1-yl)methyl]benzoyl]amino]-1-benzothiophene-2-carboxylate

C21H15Cl2N3O3S — CID 17021846

IUPACmethyl 3-chloro-6-[[4-[(4-chloropyrazol-1-yl)methyl]benzoyl]amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cc(NC(=O)c3ccc(Cn4cc(Cl)cn4)cc3)ccc2c1Cl
InChIInChI=1S/C21H15Cl2N3O3S/c1-29-21(28)19-18(23)16-7-6-15(8-17(16)30-19)25-20(27)13-4-2-12(3-5-13)10-26-11-14(22)9-24-26/h2-9,11H,10H2,1H3,(H,25,27)
InChIKeyKCHAEQBWCXKEDG-UHFFFAOYSA-N
MW460.34 g/mol
LogP5.49
Rot. Bonds5

About methyl 3-chloro-6-[[4-[(4-chloropyrazol-1-yl)methyl]benzoyl]amino]-1-benzothiophene-2-carboxylate

methyl 3-chloro-6-[[4-[(4-chloropyrazol-1-yl)methyl]benzoyl]amino]-1-benzothiophene-2-carboxylate (PubChem CID 17021846) has the molecular formula C21H15Cl2N3O3S and a molecular weight of 460.34 g/mol. Its IUPAC name is methyl 3-chloro-6-[[4-[(4-chloropyrazol-1-yl)methyl]benzoyl]amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-6-[[4-[(4-chloropyrazol-1-yl)methyl]benzoyl]amino]-1-benzothiophene-2-carboxylate
PubChem CID17021846
Molecular FormulaC21H15Cl2N3O3S
Molecular Weight460.34 g/mol
Exact Mass459.02
IUPAC Namemethyl 3-chloro-6-[[4-[(4-chloropyrazol-1-yl)methyl]benzoyl]amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cc(NC(=O)c3ccc(Cn4cc(Cl)cn4)cc3)ccc2c1Cl
InChIInChI=1S/C21H15Cl2N3O3S/c1-29-21(28)19-18(23)16-7-6-15(8-17(16)30-19)25-20(27)13-4-2-12(3-5-13)10-26-11-14(22)9-24-26/h2-9,11H,10H2,1H3,(H,25,27)
InChIKeyKCHAEQBWCXKEDG-UHFFFAOYSA-N
XLogP5.49
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.34
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-chloro-6-[[4-[(4-chloropyrazol-1-yl)methyl]benzoyl]amino]-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

4-[(4-chloropyrazol-1-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 35323043
N-(1,3-benzodioxol-5-yl)-4-[(4-chloropyrazol-1-yl)methyl]benzamide
CID 35322937
methyl 3-chloro-6-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 19506935
methyl 3-chloro-6-[[(E)-3-(1-ethylpyrazol-4-yl)prop-2-enoyl]carbamothioylamino]-1-benzothiophene-2-carboxylate
CID 19586132
methyl 4-[[4-[(4-chloropyrazol-1-yl)methyl]benzoyl]amino]-1,3-dimethylpyrazole-5-carboxylate
CID 95748802
methyl 3-chloro-6-[(2-cyanoacetyl)amino]-1-benzothiophene-2-carboxylate
CID 168522191
methyl 3-chloro-6-[[2-(4-chloro-3-methylpyrazol-1-yl)acetyl]amino]-1-benzothiophene-2-carboxylate
CID 19521134
methyl 3-chloro-6-[(2,5-dimethylpyrazole-3-carbonyl)amino]-1-benzothiophene-2-carboxylate
CID 19481412
methyl 3-chloro-6-(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)-1-benzothiophene-2-carboxylate
CID 19440279
methyl 6-(butylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate
CID 19650662
methyl 3-chloro-6-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-1-benzothiophene-2-carboxylate
CID 19477078
4-[(4-chloropyrazol-1-yl)methyl]-N-(1,2-oxazol-3-yl)benzamide
CID 35323173

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-6-[[4-[(4-chloropyrazol-1-yl)methyl]benzoyl]amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-chloro-6-[[4-[(4-chloropyrazol-1-yl)methyl]benzoyl]amino]-1-benzothiophene-2-carboxylate (CID 17021846) is methyl 3-chloro-6-[[4-[(4-chloropyrazol-1-yl)methyl]benzoyl]amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-chloro-6-[[4-[(4-chloropyrazol-1-yl)methyl]benzoyl]amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-chloro-6-[[4-[(4-chloropyrazol-1-yl)methyl]benzoyl]amino]-1-benzothiophene-2-carboxylate is COC(=O)c1sc2cc(NC(=O)c3ccc(Cn4cc(Cl)cn4)cc3)ccc2c1Cl.
What is the InChIKey of methyl 3-chloro-6-[[4-[(4-chloropyrazol-1-yl)methyl]benzoyl]amino]-1-benzothiophene-2-carboxylate?
The InChIKey is KCHAEQBWCXKEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N3O3S/c1-29-21(28)19-18(23)16-7-6-15(8-17(16)30-19)25-20(27)13-4-2-12(3-5-13)10-26-11-14(22)9-24-26/h2-9,11H,10H2,1H3,(H,25,27).
What are the key properties of methyl 3-chloro-6-[[4-[(4-chloropyrazol-1-yl)methyl]benzoyl]amino]-1-benzothiophene-2-carboxylate?
methyl 3-chloro-6-[[4-[(4-chloropyrazol-1-yl)methyl]benzoyl]amino]-1-benzothiophene-2-carboxylate has a molecular weight of 460.34 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-6-[[4-[(4-chloropyrazol-1-yl)methyl]benzoyl]amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 17021846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).